Computational Surface Science and Catalysis Group

Manos Mavrikakis

Phone: (608) 262-9053

Address:
2010 Engineering Hall

Chemical and Biological Engineering
Faculty Profile
Editor-in-Chief (2012-2020)
Surface Science

Publications:

  1. “CO–induced roughening of Cu(111): formation and detection of reactive nanoclusters on metal surfaces”, K. Papanikolaou, L. Xu, E. Smith, and M. Mavrikakis, Surface Science 754, 122665 (2025). [DOI]

    2. – 4th Surface Science Young Investigator Best Paper Award.

  2. “Adsorbate-induced adatom formation on Au-Cu bimetallic alloys and its possible consequences for CO2 electroreduction”, L. Xu, M. Rebarchik, S. Bhandari, and M. Mavrikakis, Surface Science 751, 122613 (2025). [DOI]

  3. “Design of Chemoresponsive Liquid Crystals Using Metal-Coordinating Polymer Surfaces”, N. Bao, T. Szilvási, A. Tripathi, T. Franklin, T. J. Wolter, H. Shu, R. J. Twieg, R. Yang, M. Mavrikakis, and N. L. Abbott, ACS Applied Materials & Interfaces 17, 2425 (2025). [DOI]

  4. “The Effects of Polyolefin Structure and Source on Pyrolysis-Derived Plastic Oil Composition”, J. Wu, Z. Jiang, V. S. Cecon, G. Curtzwiler, K. Vorst, M. Mavrikakis, and G. W. Huber, Green Chemistry 26, 11908 (2024). [DOI]

    5. – 2024 HOT article for Green Chemistry

  5. “Moiré Patterns in Pt Overlayers on Gold: A Graph Neural Network Interatomic Potential Study”, T. Wolter, E. Smith, R. Schimmenti, J. Schiøtz, K. W. Jacobsen, and M. Mavrikakis, The Journal of Physical Chemistry C 128, 19357 (2024). [DOI]

  6. “Origins of enhanced oxygen reduction activity of transition metal nitrides”, R. Zeng, H. Li, Z. Shi, L. Xu, J. Meng, W. Xu, H. Wang, Q. Li, C. J. Pollock, T. Lian, M. Mavrikakis, D. A. Muller, and H. D. Abruña , Nature Materials 23, 1695 (2024). [DOI]

  7. “Catalytic production of δ-valerolactone (DVL) from biobased 2-hydroxytetrahydropyran (HTHP) – Combined experimental and modeling study”, R. G. Dastidar, J. E. Chavarrio, Z. Jiang, D. J. McClelland, M. Mavrikakis, and G. W. Huber, Applied Catalysis B: Environment and Energy 360, 124519 (2024). [DOI]

  8. “Adsorption Properties of Au-Ni Surface Alloys with a Nonstoichiometric Moiré Structure: A Density Functional Theory Study”, L. Xu and M. Mavrikakis, The Journal of Physical Chemistry C 128, 9973 (2024). [DOI]

  9. “Compressively-Strained and Interconnected Platinum Cones with Greatly Enhanced Activity and Durability toward Oxygen Reduction”, M. Liu, S. Zhou, M. Figueras-Valls, Y. Ding, Z. Lyu, M. Mavrikakis, and Y. Xia, Advanced Functional Materials, 2404677 (2024). [DOI]

  10. “Kinetic Study of Polyvinyl Chloride Pyrolysis with Characterization of Dehydrochlorinated PVC”, J. Wu, K. G. Papanikolaou, F. Cheng, B. Addison, A. A. Cuthbertson, M. Mavrikakis, and G. W. Huber, ACS Sustainable Chemistry & Engineering 12, 7402 (2024). [DOI]

  11. “Exploring the Impact of Active Site Structure on the Conversion of Methane to Methanol in Cu-Exchanged Zeolites”, F. Göltl, S. Bhandari, E. A. Lebrón-Rodríguez, J. I. Gold, D. J. Hutton, S. I. Zones, I. Hermans, J. A. Dumesic and M. Mavrikakis, Angewandte Chemie International Edition, e202403179 (2024). [DOI]

  12. “Structure sensitivity in adsorbate-induced adatom formation on FCC transition-metal surfaces”, L. Xu and M. Mavrikakis, Journal of Catalysis 431, 115373 (2024). [DOI]

  13. “Actuating Liquid Crystals Rapidly and Reversibly by using Chemical Catalysis”, H. Yu, J. I. Gold, T. J. Wolter, N. Bao, E. Smith, H. A. Zhang, R. J. Twieg, M. Mavrikakis, N. L. Abbott, Advanced Materials 36, 2309605 (2024). [DOI]

  14. “Atomically Dispersed Zn/Co–N–C as ORR Electrocatalysts for Alkaline Fuel Cells”, W. Xu, R. Zeng, M. Rebarchik, A. Posada-Borbón, H. Li, C. J. Pollock, M. Mavrikakis, and H. D. Abruña, Journal of the American Chemical Society 146, 2593 (2024). [DOI]

  15. “Thermal Stability of Au Rhombic Dodecahedral Nanocrystals Can Be Greatly Enhanced by Coating Their Surface with an Ultrathin Shell of Pt”, V. D. Pawlik, X. Zhao, M. Figueras-Valls, T. J. Wolter, Z. D. Hood, Y. Ding, J. Liu, M. Chi, M. Mavrikakis, and Y. Xia, Nano Letters 24, 549 (2024). [DOI]

  16. “Molecular-scale Insights into Cooperativity Switching of xTAB Adsorption on Gold Nanoparticles”, L. Xu, R. Ye, M. Mavrikakis, and P. Chen, ACS Central Science 10, 65 (2024). [DOI]

  17. “Synthesis and Examination of Alkoxycyanobiphenyl Mesogens with a Single Fluorine Atom at Specific Locations in the Tail”, K. Agrahari, T. J. Wolter, E. Smith, N. L. Abbott, M. Mavrikakis, J. D. Mighion, and R. J. Twieg, Liquid Crystals 51, 1496 (2024). [DOI]

  18. “Formation of active sites on transition metals through reaction-driven migration of surface atoms”, L. Xu, K. G. Papanikolaou, B. A. J. Lechner, L. Je, G. A. Somorjai, M. Salmeron, and M. Mavrikakis, Science 380, 70 (2023). [DOI] (Free Access)

  19. “Hydroformylation of pyrolysis oils to aldehydes and alcohols from polyolefin waste”, H. Li, J. Wu, Z. Jiang, J. Ma, V. M. Zavala, C. R. Landis, M. Mavrikakis, and G. W. Huber, Science 381, 660 (2023). [DOI]

  20. “Elucidating Molecular-Scale Principles Governing the Anchoring of Liquid Crystal Mixtures on Solid Surfaces”, J. I. Gold, J. K. Sheavly, N. Bao, H. Yu, J. Rajbangshi, J. J. Schauer, V. M. Zavala, N. L. Abbott, R. C. Van Lehn, and M. Mavrikakis, ACS Nano 17, 22620 (2023). [DOI]

  21. “Fast and Non-equilibrium Uptake of Hydrogen by Pd Icosahedral Nanocrystals”, S. Zhou, M. Figueras-Valls, Y. Shi, Y. Ding, M. Mavrikakis, and Y. Xia, Angewandte Chemie International Edition 62, e202306906 (2023). [DOI]

    22. (Feature Article Cover Page image)

  22. “Scalable Extraction of Information from Spatiotemporal Patterns of Chemoresponsive Liquid Crystals Using Topological Descriptors”, S. Jiang, N. Bao, A. D. Smith, S. Byndoor, R. C. Van Lehn, M. Mavrikakis, N. L. Abbott, and V. M. Zavala, Journal of Physical Chemistry C 127, 16081 (2023). [DOI]

  23. “Adsorbate-Induced Adatom Formation on Lithium, Iron, Cobalt, Ruthenium, and Rhenium Surfaces”, L. Xu and M. Mavrikakis, Journal of the American Chemical Society Au 3, 2216 (2023). [DOI]

  24. “Gas-phase microactuation using kinetically controlled surface states of ultrathin catalytic sheets”, N. Bao, Q. Liu, M. F. Reynolds, M. Figueras, E. Smith, W. Wang, M. C. Cao, D. A. Muller, M. Mavrikakis, I. Cohen, P. L. McEuen, and N. L. Abbott, Proceedings of the National Academy of Sciences 120, e2221740120 (2023). [DOI]

  25. “Exploiting Electricity Market Dynamics using Flexible Electrolysis Units for Retrofitting Methanol Synthesis”, J. Ma, M. Rebarchik, S. Bhandari, M. Mavrikakis, G. W. Huber, and V. M. Zavala, Energy & Environmental Science 16, 2346 (2023). [DOI]

  26. “Optical method for quantifying the potential of zero charge at the platinum–water electrochemical interface”, P. Xu, A. D. von Rueden, R. Schimmenti, M. Mavrikakis, and J. Suntivich, Nature Materials 22, 503 (2023). [DOI]

    27. Read a commentary paper on publication # 279 by Prof. J. Rossmeisl

  27. “Insights into the Oxygen Evolution Reaction on Graphene-Based Single-Atom Catalysts from First-Principles-Informed Microkinetic Modeling”, M. Rebarchik, S. Bhandari, T. Kropp, and M. Mavrikakis, ACS Catalysis 13, 5225 (2023). [DOI]

  28. “A Coverage Self-Consistent Microkinetic Model for Vapor-Phase Formic Acid Decomposition over Pd/C Catalysts”, S. Bhandari, S. Rangarajan, S. Li, J. Scaranto, S. Singh, C. T. Maravelias, J. A. Dumesic, and M. Mavrikakis, ACS Catalysis 13, 3655 (2023). [DOI]

  29. “Mechanistic insights into the pyrolysis of poly (vinyl chloride)”, K. G. Papanikolaou, J. Wu, G. W. Huber, and M. Mavrikakis, Journal of Polymer Research 30, 83 (2023). [DOI]

  30. “A comparative analysis of different van der Waals treatments for molecular adsorption on the basal plane of 2H-MoS2“, S. Rangarajan and M. Mavrikakis, Surface Science 729, 122226 (2023). [DOI]

  31. “The role of coverage effects on the structure–sensitivity of formic acid electrooxidation on Pd surfaces”, K. G. Papanikolaou, Y. Shi, R. Schimmenti, Y. Xia, and M. Mavrikakis, Journal of Catalysis 417, 408 (2023). [DOI]

  32. “Investigation of the mesogenic behavior of alkoxy and fluorine tail terminated alkoxy nitrobiphenyls for chemoresponsive liquid crystals”, M. S. Rahman, T. Wolter, A. Tripathi, N. L. Abbott, M. Mavrikakis, and R. J. Twieg, Liquid Crystals 49, 2082 (2022). [DOI]

  33. “Expanding plastics recycling technologies: chemical aspects, technology status and challenges”, H. Li, H. A. Aguirre-Villegas, R. D. Allen, X. Bai, C. H. Benson, G. T. Beckham, S. L. Bradshaw, J. L. Brown, R. C. Brown, V. S. Cecon, J. B. Curley, G. W. Curtzwiler, S. Dong, S. Gaddameedi, J. E. García, I. Hermans, M. S. Kim, J. Ma, L. O. Mark, M. Mavrikakis, O. O. Olafasakin, T. A. Osswald, K. G. Papanikolaou, H. Radhakrishnan, M. A. S. Castillo, K. L. Sánchez-Rivera, K. N. Tumu, R. C. Van Lehn, K. L. Vorst, M. M. Wright, J. Wu, V. M. Zavala, P. Zhoua, and G. W. Huber, Green Chemistry 24, 8899 (2022). [DOI]

  34. “Sensing Gas Mixtures by Analyzing the Spatiotemporal Optical Responses of Liquid Crystals Using 3D Convolutional Neural Networks”, N. Bao, S. Jiang, A. Smith, J. J. Schauer, M. Mavrikakis, R. C. Van Lehn, V. M. Zavala, and N. L. Abbott, ACS Sensors 7, 2545 (2022). [DOI]

  35. “Ordering Transitions of Liquid Crystals Triggered by Metal Oxide-catalyzed Reactions of Sulfur Oxide Species”, N. Bao, J. I. Gold, J. K. Sheavly, J. J. Schauer, V. M. Zavala, R. C. Van Lehn, M. Mavrikakis, and N. L. Abbott, Journal of the American Chemical Society 144, 16378 (2022). [DOI]

  36. “Decomposition Kinetics of H2O2 on Pd Nanocrystals with Different Shapes and Surface Strains”, Y. Shi, A. O. Elnabawy, K. D. Gilroy, Z. D. Hood, R. Chen, C. Wang, M. Mavrikakis, and Y. Xia, ChemCatChem 14, e202200475 (2022). [DOI]

  37. “Phase-Controlled Synthesis of Ru Nanocrystals via Template-Directed Growth: Surface Energy versus Bulk Energy”, A. Janssen, Z. Lyu, M. Figueras-Valls, H. Chao, Y. Shi, V. Pawlik, M. Chi, M. Mavrikakis, and Y. Xia, Nano Letters 22, 3591 (2022). [DOI]

  38. “Identifying hydroxylated copper dimers in SSZ-13 via UV-vis-NIR spectroscopy”, F. Göltl, S. Bhandari, E. A. Lebrón-Rodríguez, J. I. Gold, S. I. Zones, I. Hermans, J. A. Dumesic, and M. Mavrikakis, Catalysis Science & Technology 12, 2744 (2022). [DOI]

  39. “Electrocatalysis in Alkaline Media and Alkaline Membrane-Based Energy Technologies”, Y. Yang, C. R. Peltier, R. Zeng, R. Schimmenti, Q. Li, X. Huang, Z. Yan, G. Potsi, R. Selhorst, X. Lu, W. Xu, M. Tader, A. V. Soudackov, H. Zhang, M. Krumov, E. Murray, P. Xu, J. Hitt, L. Xu, H. Ko, B. G. Ernst, C. Bundschu, A. Luo, D. Markovich, M. Hu, C. He, H. Wang, J. Fang, R. A. DiStasio Jr., L. F. Kourkoutis, A. Singer, K. J. T. Noonan, L. Xiao, L. Zhuang, B. S. Pivovar, P. Zelenay, E. Herrero, J. M. Feliu, J. Suntivich, E. P. Giannelis, S. Hammes-Schiffer, T. Arias, M. Mavrikakis, T. E. Mallouk, J. D. Brock, D. A. Muller, F. J. DiSalvo, G. W. Coates, and H. D. Abruña, Chemical Reviews 122, 6117 (2022). [DOI]

  40. “A completely precious metal–free alkaline fuel cell with enhanced performance using a carbon-coated nickel anode”, Y. Gao, Y. Yang, R. Schimmenti, E. Murray, H. Peng, Y. Wang, C. Ge, W. Jiang, G. Wang, F. J. DiSalvo, D. A. Muller, M. Mavrikakis, L. Xiao, H. D. Abruña, and L. Zhuang, Proceedings of the National Academy of Sciences of the United States of America 119, e2119883119 (2022). [DOI]

  41. “Trends in Formic Acid Electro-Oxidation on Transition Metals Alloyed with Platinum and Palladium”, A. O. Elnabawy, E. A. Murray, and M. Mavrikakis, Journal of Physical Chemistry C 126, 4374 (2022). [DOI]

  42. “Solution-Phase Synthesis of PdH0.706 Nanocubes with Enhanced Stability and Activity toward Formic Acid Oxidation”, Y. Shi, R. Schimmenti, S. Zhu, K. Venkatraman, R. Chen, M. Chi, M. Shao, M. Mavrikakis, and Y. Xia, Journal of the American Chemical Society 144, 2556 (2022). [DOI]

  43. “Mechanistic Study of 1,2-Dichloroethane Hydrodechlorination on Cu-Rich Pt–Cu Alloys: Combining Reaction Kinetics Experiments with DFT Calculations and Microkinetic Modeling”, L. Xu, E. Stangland, J. A. Dumesic, and M. Mavrikakis, ACS Sustainable Chemistry & Engineering 10, 1509 (2022). [DOI]

  44. “Generalized Brønsted-Evans-Polanyi Relationships for Reactions on Metal Surfaces from Machine Learning”, F. Götl and M. Mavrikakis, ChemCatChem 14, e202201108 (2022). [DOI]

  45. “Steam-created grain boundaries for methane C–H activation in palladium catalysts”, W. Huang, A. C. Johnston-Peck, T. Wolter, W. D. Yang, L. Xu, J. Oh, B. A. Reeves, C. Zhou, M. E. Holtz, A. A. Herzing, A. M. Lindenberg, M. Mavrikakis, and M. Cargnello, Science 373, 1518 (2021). [DOI]

  46. “Effects of water on the kinetics of acetone hydrogenation over Pt and Ru catalysts”, B. Demir, T. Kropp, E. B. Gilcher, M. Mavrikakis, and J. A. Dumesic, Journal of Catalysis 403, 215 (2021). [DOI]

  47. “Facile Synthesis of Palladium-Based Nanocrystals with Different Crystal Phases and a Comparison of Their Catalytic Properties”, A. Janssen, V. Pawlik, A. D. von Rueden, L. Xu, C. Wang, M. Mavrikakis, and Y. Xia, Advanced Materials 33, 2103801 (2021). [DOI]

  48. “Mechanistic Similarities and Differences for Hydrogenation of Aromatic Heterocycles and Aliphatic Carbonyls on Sulfided Ru Nanoparticles”, H. Cai, R. Schimmenti, M. V. Gradiski, R. H. Morris, M. Mavrikakis, and Y. C. Chin, ACS Catalysis 11, 12585 (2021). [DOI]

  49. “Coupling the Chemical Reactivity of Bimetallic Surfaces to the Orientations of Liquid Crystals”, T. Szilvasi, H. Yu, J. Gold, N. Bao, T. Wolter, R. Twieg, N. L. Abbott, and M. Mavrikakis, Materials Horizons 8, 2050 (2021). [DOI]

  50. “Hydrodechlorination of 1,2-Dichloroethane on Platinum Catalysts: Insights from Reaction Kinetics Experiments, Density Functional Theory, and Microkinetic Modeling”, L. Xu, E. E. Stangland, J. A. Dumesic, and M. Mavrikakis, ACS Catalysis 11, 7890 (2021). [DOI]

  51. “Thermodynamics Perspective on the Stepwise Conversion of Methane to Methanol over Cu-Exchanged SSZ-13″, F. Göltl, S. Bhandari, and M. Mavrikakis, ACS Catalysis 11, 7719 (2021). [DOI]

  52. “Atomistic insights into the nucleation and growth of platinum on palladium nanocrystals”, W. Gao, A. O. Elnabawy, Z. D. Hood, Y. Shi, X. Wang, L. T. Roling, X. Pan, M. Mavrikakis, Y. Xia, and M. Chi, Nature Communications 12, 3215 (2021). [DOI] (Featured in Editors’ Highlights)

  53. “Designing chemically selective liquid crystalline materials that respond to oxidizing gases”, N. Bao, J. I. Gold, T. Szilvási, H. Yu, R. J. Twieg, M. Mavrikakis, and N. L. Abbott, Journal of Materials Chemistry C 9, 6507 (2021). [DOI]

  54. “Mechanism of Methanol Synthesis on Ni(110)”, G. Peng, L. Xu, V. Glezakou, and M. Mavrikakis, Catalysis Science & Technology 11, 3279 (2021). [DOI]

  55. “Formic Acid Electrooxidation on Pt or Pd Monolayer on Transition-Metal Single Crystals: A First-Principles Structure Sensitivity Analysis”, A. O. Elnabawy, J. A. Herron, Z. Liang, R. R. Adzic, and M. Mavrikakis, ACS Catalysis 11, 5294 (2021). [DOI]

  56. “Structure Sensitivity of Ammonia Electro-oxidation on Transition Metal Surfaces: A First-Principles Study”, A. O. Elnabawy, J. A. Herron, S. Karraker, and M. Mavrikakis, Journal of Catalysis 397, 137 (2021). [DOI]

  57. “On the structure sensitivity of and CO coverage effects on formic acid decomposition on Pd surfaces”, S. Li, S. Rangarajan, J. Scaranto, and M. Mavrikakis, Surface Science 121846 (2021). [DOI]

  58. “Role of Hydrogen-bonded Bimolecular Formic Acid–Formate Complexes for Formic Acid Decomposition on Copper: A Combined First-Principles and Microkinetic Modeling Study”, B. W. J. Chen, S. Bhandari, and M. Mavrikakis, ACS Catalysis 11, 4349 (2021). [DOI]

  59. “Design of Chemoresponsive Soft Matter Using Hydrogen-Bonded Liquid Crystals”, H. Yu, K. Wang, T. Szilvási, K. Nayani, N. Bao, R. J. Twieg, M. Mavrikakis, and N. L. Abbott, Materials 14, 1055 (2021). [DOI]

  60. “Janus Nanocages of Platinum-Group Metals and Their Use as Effective Dual-Electrocatalysts”, J. Zhu, L. Xu, Z. Lyu, M. Xie, R. Chen, W. Jin, M. Mavrikakis, and Y. Xia, Angewandte Chemie International Edition 60, 10384 (2021). [DOI]

  61. “Kinetically Controlled Synthesis of Pd–Cu Janus Nanocrystals with Enriched Surface Structures and Enhanced Catalytic Activities toward CO2 Reduction”, Z. Lyu, S. Zhu, L. Xu, Z. Chen, Y. Zhang, M. Xie, T. Li, S. Zhou, J. Liu, M. Chi, M. Shao, M. Mavrikakis, and Y. Xia, Journal of the American Chemical Society 143, 149 (2021). [DOI]

  62. “Computational Methods in Heterogeneous Catalysis”, B. W. J. Chen, L. Xu, and M. Mavrikakis, Chemical Reviews 121, 1007 (2021). [DOI]

  63. “Physical Transformations of Noble-Metal Nanocrystals upon Thermal Activation”, Z. Lyu, R. Chen, M. Mavrikakis, and Y. Xia, Accounts of Chemical Research 54, 1 (2021). [DOI]

  64. “An automated cluster surface scanning method for exploring reaction paths on metal-cluster surfaces”, S. A. Tacey, B. W. J. Chen, T. Szilávsi, and M. Mavrikakis, Computational Materials Science 186, 110010 (2021). [DOI]

  65. “HCOOH Decomposition on Sub-Nanometer Pd6 Cluster Catalysts: The Effect of Defective Boron Nitride Supports Through First Principles”, R. Schimmenti and M. Mavrikakis, Applied Catalysis B: Environmental 280, 119392 (2021). [DOI]

  66. “Eliminating dissolution of platinum-based electrocatalysts at the atomic scale”, P. P. Lopes, D. Li, H. Lv, C. Wang, D. Tripkovic, Y. Zhu, R. Schimmenti, H. Daimon, Y. Kang, J. Snyder, N. Becknell, K. L. More, D. Strmcnik, N. M. Markovic, M. Mavrikakis, and V. R. Stamenkovic, Nature Materials 19, 1207 (2020). [DOI] (Feature Article Cover Page Image)

  67. “Combining Computational Modeling with Reaction Kinetics Experiments for Elucidating the In Situ Nature of the Active Site in Catalysis”, S. Bhandari, S. Rangarajan, and M. Mavrikakis, Accounts of Chemical Research 53, 1893 (2020). [DOI]

  68. “Formic Acid: A Hydrogen-Bonding Cocatalyst for Formate Decomposition”, B. W. J. Chen and M. Mavrikakis, ACS Catalysis 10, 10812 (2020). [DOI]

  69. “Site-dependent reactivity of MoS2 nanoparticles in hydrodesulfurization of thiophene”, N. Salazar, S. Rangarajan, J. Rodríguez-Fernández, M. Mavrikakis, and J. V. Lauritsen, Nature Communications 11, 4369 (2020). [DOI] (Featured in Editors’ Highlights)

  70. “Effect of Strain on the Reactivity of Graphene Films”, T. Kropp and M. Mavrikakis, Journal of Catalysis 390, 67 (2020). [DOI]

  71. “Areas of Opportunity Related to Design of Chemical and Biological Sensors based on Liquid Crystals”, K. Nayani, Y. Yang, H. Yu, P. Jani, M. Mavrikakis, and N. Abbott, Liquid Crystals Today 29, 24 (2020). [DOI]

  72. “Influence of multifluorophenyloxy terminus on the mesomorphism of the alkoxy and alkyl cyanobiphenyl compounds in search of new ambient nematic liquid crystals and mixtures”, K. Wang, M. S. Rahman, T. Szilvási, J. I. Gold, N. Bao, H. Yu, N. L. Abbott, M. Mavrikakis, and R. J. Twieg, Liquid Crystals 48, 672 (2020). [DOI]

  73. “Chloroform Hydrodechlorination on Palladium Surfaces: A Comparative DFT Study on Pd(111), Pd(100), and Pd(211)”, L. Xu, S. Bhandari, J. Chen, J. Glasgow, and M. Mavrikakis, Topics in Catalysis 63, 762 (2020). [DOI]

  74. “Pd3Ag(111) as a Model System for Hydrogen Separation Membranes: Combined Effects of CO Adsorption and Surface Termination on the Activation of Molecular Hydrogen”, I.-H. Svenum, J. A. Herron, M. Mavrikakis, and H. J. Venvik, Topics in Catalysis 63, 750 (2020). [DOI]

  75. “Platinum and Palladium Monolayer Electrocatalysts for Formic Acid Oxidation”, Z. Liang, L. Song, A. O. Elnabawy, N. Marinkovic, M. Mavrikakis, and R. R. Adzic, Topics in Catalysis 63, 742 (2020). [DOI]

  76. “How Noninnocent Spectator Species Improve the Oxygen Reduction Activity of Single-atom Catalysts: Microkinetic Models from First-principles Calculations”, M. Rebarchik, S. Bhandari, T. Kropp, and M. Mavrikakis, ACS Catalysis 10, 9129 (2020). [DOI]

  77. “Binding of Organophosphorus Nerve Agents and Their Simulants to Metal Salts”, J. Gold, T. Szilvási, N. L. Abbott, and M. Mavrikakis, ACS Applied Materials & Interfaces 12, 30941 (2020). [DOI]

  78. “Comparing the performance of density functionals in describing the adsorption of atoms and small molecules on Ni(111)”, F. Göltl, E. A. Murray, S. A. Tacey, S. Rangarajan, and M. Mavrikakis, Surface Science 700, 121675 (2020). [DOI]

  79. “Exploring Driving Forces for Length Growth in Graphene Nanoribbons During Chemical Vapor Deposition of Hydrocarbons on Ge(001) via Kinetic Monte Carlo Simulations”, F. Göltl, E. A. Murray, B. W. J. Chen, R. M. Jacobberger, M. S. Arnold, and M. Mavrikakis, Applied Surface Science 527, 146784 (2020). [DOI]

  80. “Facet-controlled Pt–Ir nanocrystals with substantially enhanced activity and durability towards oxygen reduction”, J. Zhu, A. O. Elnabawy, Z. Lyu, M. Xie, E. A. Murray, Z. Che, W. Jin, M. Mavrikakis, and Y. Xia, Materials Today 35, 69 (2020). [DOI] (Selected as Editors’ Choice)

  81. “Computational-chemistry-based evaluation of metal salts and metal oxides for application in mercury-capture technologies”, S. A. Tacey, T. Szilvási, J. J. Schauer, and M. Mavrikakis, Industrial & Engineering Chemistry Research 59, 9015 (2020). [DOI]

  82. “Reaction Mechanism of Vapor-Phase Formic Acid Decomposition over Platinum Catalysts: DFT, Reaction Kinetics Experiments, and Microkinetic Modeling”, S. Bhandari, S. Rangarajan, C. T. Maravelias, J. A. Dumesic, and M. Mavrikakis, ACS Catalysis 10, 4112 (2020). [DOI]

  83. “Bismuthene for highly efficient carbon dioxide electroreduction reaction”, F. Yang, A. O. Elnabawy, R. Schimmenti, P. Song, J. Wang, Z. Peng, S. Yao, R. Deng, S. Song, Y. Lin, M. Mavrikakis, and W. Xu, Nature Communications 11, 1088 (2020). [DOI]

  84. “A self-adjusting platinum surface for acetone hydrogenation”, B. Demir, T. Kropp, K. R. Rivera-Dones, E. B. Gilcher, G. W. Huber, M. Mavrikakis, and J. A. Dumesic, Proceedings of the National Academy of Sciences of the United States of America 117, 3446 (2020). [DOI]

  85. “How Coverage Influences Thermodynamic and Kinetic Isotope Effects for H2/D2 Dissociative Adsorption on Transition Metals”, B. W. J. Chen and M. Mavrikakis, Catalysis Science & Technology 10, 671 (2020). [DOI] (Selected as Editors’ Choice)

  86. “Molecular simulations of analyte partitioning and diffusion in liquid crystal sensors”, J. K. Sheavly, J. I. Gold, M. Mavrikakis, and R. C. Van Lehn, Molecular Systems Design & Engineering 5, 304 (2020). [DOI]

  87. “New room temperature nematogens by cyano tail termination of alkoxy and alkylcyanobiphenyls and their anchoring behavior on metal salt-decorated surface”, K. Wang, T. Szilvási, J. Gold, H. Yu, N. Bao, P. Rai, M. Mavrikakis, N. L. Abbott, and R. J. Twieg, Liquid Crystals 47, 540 (2020). [DOI]

  88. “Synthesis and properties of fluorine tail-terminated cyanobiphenyls and terphenyls for chemoresponsive liquid crystals”, K. Wang, P. Rai, A. Fernando, T. Szilvási, H. Yu, N. L. Abbott, M. Mavrikakis, and R. J. Twieg, Liquid Crystals 47, 3 (2020). [DOI]

  89. “On the Active Site for Electrocatalytic Water Splitting on Late Transition Metals Embedded in Graphene”, T. E. Kropp, M. Rebarchik, and M. Mavrikakis, Catalysis Science & Technology 9, 6793 (2019). [DOI]

  90. “Single-atom gold oxo-clusters prepared in alkaline solutions catalyse the heterogeneous methanol self-coupling reactions”, S. Cao, M. Yang, A. O. Elnabawy, A. Trimpalis, S. Li, C. Wang, F. Göltl, Z. Chen, J. Liu, J. Shan, M. Li, T. Haas, K. W. Chapman, S. Lee, L. F. Allard, M. Mavrikakis, and M. Flytzani-Stephanopoulos, Nature Chemistry 11, 1098 (2019). [DOI]

  91. “Identification of stable adsorption sites and diffusion paths on nanocluster surfaces: an automated scanning algorithm”, T. Szilvási, B. W. J. Chen, and M. Mavrikakis, npj Computational Materials 5, 101 (2019). [DOI]

  92. “Amplification of Elementary Surface Reaction Steps on Transition Metal Surfaces Using Liquid Crystals: Dissociative Adsorption and Dehydrogenation”, H. Yu, T. Szilvási, K. Wang, J. I. Gold, N. Bao, R. J. Twieg, M. Mavrikakis, and N. L. Abbott, Journal of the American Chemical Society 141, 16003 (2019). [DOI]

  93. “Kinetic Isolation between Turnovers on Au18 Nanoclusters: Formic Acid Decomposition One Molecule at a Time”, B. W. J. Chen, M. Stamatakis, and M. Mavrikakis, ACS Catalysis 9, 9446 (2019). [DOI]

  94. “Mechanistic Role of the Proton-Hydride Pair in Heteroarene Catalytic Hydrogenation”, H. Cai, R. Schimmenti, H. Nie, M. Mavrikakis, and Y. C. Chin, ACS Catalysis 9, 9418 (2019). [DOI]

  95. “Correlation Between Reactivity and Oxidation State of Cobalt Oxide Catalysts for CO Preferential Oxidation”, L. Zhong, T. Kropp, W. Baaziz, O. Ersen, D. Teschner, R. Schlögl, M. Mavrikakis, and S. Zafeiratos, ACS Catalysis 9, 8325 (2019). [DOI]

  96. “UV–Vis and Photoluminescence Spectroscopy to Understand the Coordination of Cu Cations in the Zeolite SSZ-13″, F. Göltl, S. Conrad, P. Wolf, P. Müller, A. M. Love, S. P. Burt, J. N. Wheeler, R. J. Hamers, K. Hummer, G. Kresse, M. Mavrikakis, and I. Hermans, Chemistry of Materials 31, 9582 (2019). [DOI]

  97. “Computational description of key spectroscopic features of zeolite SSZ-13″, F. Göltl, A. M. Love, S. C. Schuenzel, M. Mavrikakis, and I. Hermans, Physical Chemistry Chemical Physics 21, 19065 (2019). [DOI]

  98. “Brønsted–Evans–Polanyi relation for CO oxidation on metal oxides following the Mars–van Krevelen mechanism”, T. Kropp and M. Mavrikakis, Journal of Catalysis 377, 577 (2019). [DOI]

  99. “Anisotropic Synthesis of Armchair Graphene Nanoribbon Arrays from Sub-5 nm Seeds at Variable Pitches on Germanium”, A. J. Way, E. A. Murray, F. Göltl, V. Saraswat, R. M. Jacobberger, M. Mavrikakis, and M. S. Arnold, Journal of Physical Chemistry Letters 10, 4266 (2019). [DOI]

  100. “Effects of composition and morphology on the hydrogen storage properties of transition metal hydrides: Insights from PtPd nanoclusters”, B. W. J. Chen and M. Mavrikakis, Nano Energy 63, 103858 (2019). [DOI]

  101. “Transition Metal Atoms Embedded in Graphene: How Nitrogen Doping Increases CO Oxidation Activity”, T. Kropp and M. Mavrikakis, ACS Catalysis 9, 6864 (2019). [DOI]

  102. “In situ, operando studies on the size and structure of supported Pt catalysts under supercritical conditions by simultaneous synchrotron-based X-ray techniques”, S. Lee, S. Lee, D. Gerceker, M. D. Kumbhalkar, K. M. Wiaderek, M. R. Ball, M. Mavrikakis, J. A. Dumesic, and R. E. Winans, Physical Chemistry Chemical Physics 21, 11740 (2019). [DOI]

  103. “On the nature of active sites for formic acid decomposition on gold catalysts”, S. Li, S. Singh, J. A. Dumesic, and M. Mavrikakis, Catalysis Science and Technology 9, 2836 (2019). [DOI]

  104. “Iridium-Based Cubic Nanocages with 1.1-nm-Thick Walls: A Highly Efficient and Durable Electrocatalyst for Water Oxidation in an Acidic Medium”, J. Zhu, Z. Chen, M. Xie, Z. Lyu, M. Chi, M. Mavrikakis, W. Jin, and Y. Xia, Angewandte Chemie International Edition 58, 7244 (2019). [DOI]

  105. “Alignment of semiconducting graphene nanoribbons on vicinal Ge(001)”, R. M. Jacobberger, E. A. Murray, M. Fortin-Deschênes, F. Göltl, W. A. Behn, Z. J. Krebs, P. L. Levesque, D. E. Savage, C. Smoot, M. G. Lagally, P. Desjardins, R. Martel, V. Brar, O. Moutanabbir, M. Mavrikakis, and M. S. Arnold, Nanoscale 11, 4864 (2019). [DOI]

  106. “Atomic and Molecular Adsorption on Ag(111)”, B. W. J. Chen, D. Kirvassilis, Y. Bai, and M. Mavrikakis, Journal of Physical Chemistry C 123, 7551 (2019). [DOI]

  107. “Synthesis and properties of hydroxy tail terminated cyanobiphenyl liquid crystals”, K. Wang, M. Jirka, P. Rai, R. J. Twieg, T. Szilvási, H. Yu, N. L. Abbott, and M. Mavrikakis, Liquid Crystals 46, 397 (2019). [DOI]

  108. “Facile, One-pot Synthesis of Pd@Pt1L Octahedra with Enhanced Activity and Durability toward Oxygen Reduction”, M. Zhou, H. Wang, A. O. Elnabawy, Z. Hood, M. Chi, P. Xiao, Y. Zhang, M. Mavrikakis, and Y. Xia, Chemistry of Materials 31, 1370 (2019). [DOI]

  109. “Synthesis Gas Conversion over Rh/Mo Catalysts Prepared by Atomic Layer Deposition”, L. Zhang, M. Ball, Y. Lui, T. F. Kuech, G. W. Huber, M. Mavrikakis, I. Hermans, and J. A. Dumesic, ACS Catalysis 9, 1810 (2019). [DOI]

  110. “Anionic Single-Atom Catalysts for CO Oxidation: Support-Independent Activity at Low Temperatures”, T. Kropp, Z. Lu, Z. Li, Y. C. Chin, and M. Mavrikakis, ACS Catalysis 9, 1595 (2019). [DOI]

  111. “Hydrodechlorination of 1,2-dichloroethane on supported AgPd catalysts”, M. R. Ball, K. R. Rivera-Dones, E. E. Stangland, M. Mavrikakis, and J. A. Dumesic, Journal of Catalysis 370, 241 (2019). [DOI]

  112. “Atomic and Molecular Adsorption on Ni(111)”, Y. Bai, D. Kirvassilis, L. Xu, and M. Mavrikakis, Surface Science 679, 240 (2019). [DOI]

  113. “Ir-Ni Bimetallic OER Catalysts Prepared by Controlled Ni Electrodeposition on Irpoly and Ir(111)”, E. Özer, I. Sinev, A. Mingers, J. Araujo, T. Kropp, M. Mavrikakis, K. Mayrhofer, B. R. Cuenya, and P. Strasser, Surfaces 1, 165 (2018). [DOI]

  114. “Synthesis Gas Conversion over Rh-Mn-WxC/SiOx Catalysts Prepared by Atomic Layer Deposition”, Y. Liu, L. Zhang, F. Göeltl, M. R. Ball, I. Hermans, T. F. Kuech, M. Mavrikakis, and J. A. Dumesic, ACS Catalysis 8, 10707 (2018). [DOI]

  115. “Structure Sensitivity of Formic Acid Electrooxidation on Transition Metal Surfaces: A First-Principles Study”, A. O. Elnabawy, J. A. Herron, J. Scaranto, and M. Mavrikakis, Journal of the Electrochemical Society 165, J3109 (2018). [DOI]

  116. “Synthesis of Ru Icosahedral Nanocages with a Face-Centered-Cubic Structure and Evaluation of Their Catalytic Properties”, M. Zhao, L. Xu, M. Vara, A. O. Elnabawy, K. D. Gilroy, Z. D. Hood, S. Zhou, L. Figueroa-Cosme, M. Chi, M. Mavrikakis, and Y. Xia, ACS Catalysis 8, 6948 (2018). [DOI]

  117. “Redox-Triggered Orientational Responses of Liquid Crystals to Chlorine Gas”, T. Szilvási, N. Bao, K. Nayani, H. Yu, P. Rai, R. J. Twieg, M. Mavrikakis, and N. L. Abbott, Angewandte Chemie International Edition 57, 9665 (2018). [DOI]

  118. “Liquid Crystals with Interfacial Ordering that Enhances Responsiveness to Chemical Targets”, K. Nayani, P. Rai, N. Bao, H. Yu, M. Mavrikakis, R. J. Twieg, and N. L. Abbott, Advanced Materials 30, 1706707 (2018). [DOI]

  119. “Density functional theory study of thermodynamic and kinetic isotope effects of H2/D2 dissociative adsorption on transition metals”, Y. Bai, B. W. J. Chen, G. Peng, and M. Mavrikakis, Catalysis Science and Technology 8, 3321 (2018). [DOI]

  120. “Atomic and Molecular Adsorption on Cu(111)”, L. Xu, J. Lin, Y. Bai, and M. Mavrikakis, Topics in Catalysis 61, 736 (2018). [DOI]

  121. “The role of iron-oxide aerosols and sunlight in the atmospheric reduction of Hg(II) species: A DFT+U study”, S. A. Tacey, T. Szilvási, L. Xu, J. J. Schauer, and M. Mavrikakis, Applied Catalysis B: Environmental 234, 347 (2018). [DOI]

  122. “Quantum chemical calculations to determine partitioning coefficients for HgCl2 on iron-oxide aerosols”, S. A. Tacey, L. Xu, T. Szilvási, J. J. Schauer, and M. Mavrikakis, Science of the Total Environment 636, 580 (2018). [DOI]

  123. “Ethane dehydrogenation on pristine and AlOx decorated Pt stepped surfaces”, G. Peng, D. Gerceker, M. Kumbhalkar, J. A. Dumesic, and M. Mavrikakis, Catalysis Science and Technology 8, 2159 (2018). [DOI]

  124. “Computational Chemistry-Guided Design of Selective Chemoresponsive Liquid Crystals Using Pyridine and Pyrimidine Functional Groups”, H. Yu, T. Szilvási, P. Rai, R. J. Twieg, M. Mavrikakis, and N. Abbott, Advanced Functional Materials 28, 1703581 (2018). [DOI]

  125. “Ethylene versus ethane: A DFT-based selectivity descriptor for efficient catalyst screening”, L. Xu, E.E. Stangland, and M. Mavrikakis, Journal of Catalysis 362, 18 (2018). [DOI]

  126. “A DFT study of chlorine coverage over late transition metals and its implication on 1,2-dichloroethane hydrodechlorination”, L. Xu, E. E. Stangland, and M. Mavrikakis, Catalysis Science and Technology 8, 1555 (2018). [DOI]

  127. “Ethylene Dimerization and Oligomerization to 1-Butene and Higher Olefins with Chromium-Promoted Cobalt on Carbon Catalyst”, Z. Xu, J. P. Chada, L. Xu, D. Zhao, D. C. Rosenfeld, J. L. Rogers, I. Hermans, M. Mavrikakis, and G. W. Huber, ACS Catalysis 8, 2488 (2018). [DOI]

  128. “The Role of Anions in Adsorbate-induced Anchoring Transitions of Liquid Crystals on Surfaces with Discrete Cation Binding Sites”, T. Szilvási, N. Bao, H. Yu, R. Twieg, M. Mavrikakis, and N. Abbott, Soft Matter 14, 797 (2018). [DOI]

  129. “Mechanistic Study of Nitric Oxide Reduction by Hydrogen on Pt(100) (I): A DFT Analysis of the Reaction Network”, Y. Bai and M. Mavrikakis Journal of Physical Chemistry B 122, 432 (2018). [DOI]

  130. “Atomic and molecular adsorption on Fe(110)”, L. Xu, D. Kirvassilis, Y. Bai, and M. Mavrikakis, Surface Science 667, 54 (2018). [DOI]

  131. “Sequential-Optimization-Based Framework for Robust Modeling and Design of Heterogeneous Catalytic Systems”, S. Rangarajan, C. T. Maravelias, and M. Mavrikakis, Journal of Physical Chemistry C 121, 25847 (2017). [DOI]

  132. “Facile Synthesis of Ru-Based Octahedral Nanocages with Ultrathin Walls in a Face-Centered Cubic Structure”, M. Zhao, A. O. Elnabawy, M. Vara, L. Xu, Z. D. Hood, X. Yang, K. D. Gilroy, L. Figueroa-Cosme, M. Chi, M. Mavrikakis, and Y. Xia, Chemistry of Materials 29, 9227 (2017). [DOI]

  133. “Toward Rational Nanoparticle Synthesis: Predicting Surface Intermixing in Bimetallic Alloy Nanocatalysts”, L. T. Roling and M. Mavrikakis, Nanoscale 9, 15005 (2017). [DOI]

  134. “Distinguishing attosecond electron–electron scattering and screening in transition metals”, C. Chen, Z. Tao, A. Carr, P. Matyba, T. Szilvási, S. Emmerich, M. Piecuch, M. Keller, D. Zusin, S. Eich, M. Rollinger, W. You, S. Mathias, U. Thumm, M. Mavrikakis, M. Aeschlimann, P. M. Oppeneer, H. Kapteyn, and M. Murnane Proceedings of the National Academy of Sciences of the United States of America 114, E5300 (2017). [DOI]

  135. “Thermal Stability of Metal Nanocrystals: An Investigation of the Surface and Bulk Reconstructions of Pd Concave Icosahedra”, K. D. Gilroy, A. O. Elnabawy, T.-H. Yang, L. T. Roling, J. Howe, M. Mavrikakis, and Y. Xia Nano Letters 17, 3655 (2017). [DOI]

  136. “Synthesis Gas Conversion over Rh-Based Catalysts Promoted by Fe and Mn”, Y. Liu, F. Göeltl, I. Ro, M. R. Ball, C. Sener, I. B. Aragão, D. Zanchet, G. W. Huber, M. Mavrikakis, and J. A. Dumesic ACS Catalysis 7, 4550 (2017). [DOI]

  137. “Understanding the Thermal Stability of Palladium–Platinum Core–Shell Nanocrystals by In Situ Transmission Electron Microscopy and Density Functional Theory”, M. Vara, L. T. Roling, X. Wang, A. O. Elnabawy, Z. D. Hood, M. Chi, M. Mavrikakis, and Y. Xia ACS Nano 11, 4571 (2017). [DOI]

  138. “Boron Nitride-supported Sub-nanometer Pd6 Clusters for Formic Acid Decomposition: A DFT Study”, R. Schimmenti, R. Cortese, D. Duca, and M. Mavrikakis ChemCatChem 9, 1610 (2017). [DOI]

  139. “Design of Chemoresponsive Liquid Crystals through Integration of Computational Chemistry and Experimental Studies”, T. Szilvási, L. T. Roling, H. Yu, P. Rai, S. Choi, R. J. Twieg, M. Mavrikakis, and N. L. Abbott Chemistry of Materials 29, 3563 (2017). [DOI]

  140. “Methane Conversion to Ethylene and Aromatics on PtSn Catalysts”, D. Gerceker, A. H. Motagamwala, K. R. Rivera-Dones, J. B. Miller, G. W. Huber, M. Mavrikakis, and J. A. Dumesic, ACS Catalysis 7, 2088 (2017). [DOI]

  141. “On the Preferred Active Sites of Promoted MoS2 for Hydrodesulfurization with Minimal Organonitrogen Inhibition”, S. Rangarajan and M. Mavrikakis, ACS Catalysis 7, 501 (2017). [DOI]

  142. “Dimethyl Ether Electro-Oxidation on Platinum Surfaces”, L. T. Roling, J. A. Herron, W. Budiman, P. Ferrin, and M. Mavrikakis, Nano Energy 29, 428 (2016). [DOI]

  143. “Towards first-principles molecular design of liquid crystal-based chemoresponsive systems”, L. T. Roling, J. Scaranto, J. A. Herron, H. Yu, S. Choi, N. L. Abbott, and M. Mavrikakis, Nature Communications 7, 13338 (2016). [DOI]

  144. “Synthesis and Characterization of Pt–Ag Alloy Nanocages with Enhanced Activity and Durability toward Oxygen Reduction”, X. Yang, L. T. Roling, M. Vara, A. O. Elnabawy, M. Zhao, Z. D. Hood, S. Bao, M. Mavrikakis, and Y. Xia, Nano Letters 16, 6644 (2016). [DOI]

  145. “On the Structure Sensitivity of Formic Acid Decomposition on Cu Catalysts”, S. Li, J. Scaranto, and M. Mavrikakis, Topics in Catalysis 59, 1580 (2016). [DOI]

  146. “Ab initio molecular dynamics of solvation effects on reactivity at electrified interfaces”, J. A. Herron, Y. Morikawa, and M. Mavrikakis, Proceedings of the National Academy of Sciences of the United States of America 113, E4937 (2016). [DOI]

  147. “Synthesis and Characterization of Ru Cubic Nanocages with a Face-Centered-Cubic (fcc) Structure by Templating with Pd Nanocubes”, M. Zhao, L. Figueroa-Cosme, A. O. Elnabawy, M. Vara, X. Yang, L. T. Roling, M. Chi, M. Mavrikakis, and Y. Xia, Nano Letters 16, 5310 (2016). [DOI]

  148. “Identification of O-rich structures on platinum(111)-supported ultrathin iron oxide films”, L. R. Merte, Y. Bai, H. Zeuthen, G. Peng, L. Lammich, F. Besenbacher, M. Mavrikakis, and S. Wendt, Surface Science 652, 261 (2016). [DOI]

  149. “Direct time-domain observation of attosecond final-state lifetimes in photoemission from solids”, Z. Tao, C. Chen, T. Szilvási, M. Keller, M. Mavrikakis, H. Kapteyn, and M. Murnane Science 353, 62 (2016). [DOI]

    150. Read a perspectives paper on publication # 158 by Prof. U. Bovensiepen and Dr. M. Ligges

  150. “Adsorption of Small Alkanes on ZSM-5 Zeolites: Influence of Brønsted Sites”, Y.-H. Yeh, R. J. Gorte, S. Rangarajan, and M. Mavrikakis, Journal of Physical Chemistry C 120, 12132 (2016). [DOI]

  151. “Density functional theory studies of HCOOH decomposition on Pd(111)”, J. Scaranto, and M. Mavrikakis Surface Science 650, 111 (2016). [DOI]

  152. “Chloroform Hydrodechlorination over Palladium–Gold Catalysts: A First-Principles DFT Study”, L. Xu, X. Yao, A. Khan, and M. Mavrikakis, ChemCatChem 8, 1739 (2016). [DOI]

  153. “Heterogeneous Reduction Pathways for Hg(II) Species on Dry Aerosols: A First-Principles Computational Study”, S. A. Tacey, L. Xu, M. Mavrikakis, and J. J. Schauer, Journal of Physical Chemistry A 120, 2106 (2016). [DOI]

  154. “Active sites and mechanisms for H2O2 decomposition over Pd catalysts”, A. Plauck, E. E. Stangland, J. A. Dumesic, and M. Mavrikakis, Proceedings of the National Academy of Sciences of the United States of America 113, E1973 (2016). [DOI]

  155. “DFT Insights into the Competitive Adsorption of Sulfur- and Nitrogen-Containing Compounds and Hydrocarbons on Co-Promoted Molybdenum Sulfide Catalysts”, S. Rangarajan, and M. Mavrikakis, ACS Catalysis 6, 2904 (2016). [DOI]

  156. “HCOOH decomposition on Pt(111): A DFT study”, J. Scaranto, and M. Mavrikakis Surface Science 648, 201 (2016). [DOI]

  157. “An Adsorption Study of CH4 on ZSM-5, MOR, and ZSM-12 Zeolites”, Y. Zhang, J. Yu, Y. Yeh, R. J. Gorte, S. Rangarajan, and M. Mavrikakis Journal of Physical Chemistry C 119, 28970 (2015). [DOI]

  158. “On the Structure Sensitivity of Dimethyl Ether Electro-oxidation on Eight FCC Metals: A First-Principles Study”, J. A. Herron, P. Ferrin, and M. Mavrikakis Topics in Catalysis 58, 1159 (2015). [DOI]

  159. “Adsorption of Nitrogen- and Sulfur-Containing Compounds on NiMoS for Hydrotreating Reactions: A DFT and vdW-Corrected Study”, S. Rangarajan, and M. Mavrikakis, AIChE Journal 61, 4036 (2015). [DOI]

    160. (Feature Article Cover Page image)

  160. “Direct Synthesis of Hydrogen Peroxide Over Au–Pd Catalysts Prepared by Electroless Deposition”, A. C. Alba-Rubio, A. Plauck, E. E. Stangland, M. Mavrikakis, J. A. Dumesic, Catalysis Letters 145, 2057 (2015). [DOI]

  161. “Direct Visualization of Catalytically Active Sites at the FeO–Pt(111) Interface”, W. Kudernatsch, G. Peng, H. Zeuthen, Y. Bai, L. R. Merte, L. Lammich, F. Besenbacher, M. Mavrikakis, and S. Wendt, ACS Nano 9, 7804 (2015). [DOI]

  162. “Stability of surface and subsurface hydrogen on and in Au/Ni near-surface alloys”, F. E. Celik and M. Mavrikakis, Surface Science 640, 190 (2015). [DOI]

  163. “Platinum-based nanocages with subnanometer-thick walls and well-defined, controllable facets”, L. Zhang, L. T. Roling, X. Wang, M. Vara, M. Chi, J. Liu, S. Choi, J. Park, J. A. Herron, Z. Xie, M. Mavrikakis, and Y. Xia Science 349, 412 (2015). [DOI]

    164. Read a commentary paper on publication # 144 by Prof. P. Strasser

  164. “Controlling the electronic structure of graphene using surface-adsorbate interactions”, P. Matyba, A. Carr, C. Chen, D. L. Miller, G. Peng, S. Mathias, M. Mavrikakis, D. S. Dessau, M. W. Keller, H. C. Kapteyn, and M. Murnane Physical Review B 92, 041407(R) (2015). [DOI]

  165. “A Comprehensive Study of Formic Acid Oxidation on Palladium Nanocrystals with Different Types of Facets and Twin Defects”, S. Choi, J. A. Herron, J. Scaranto, H. Huang, Y. Wang, X. Xia, T. Lv, J. Park, H. Peng, M. Mavrikakis, and Y. Xia, ChemCatChem 7, 2077 (2015). [DOI]

  166. “Electrocatalytic Oxidation of Ammonia on Transition-Metal Surfaces: A First-Principles Study”, J. A. Herron, P. Ferrin and M. Mavrikakis, Journal of Physical Chemistry C 119, 14692 (2015). [DOI]

  167. “Palladium–platinum core-shell icosahedra with substantially enhanced activity and durability towards oxygen reduction”, X. Wang, S. Choi, L. T. Roling, M. Luo, C. Ma, L. Zhang, M. Chi, J. Liu, Z. Xie, J. A. Herron, M. Mavrikakis, and Y. Xia, Nature Communications 6, 7594 (2015). [DOI]

  168. “Computational chemistry for NH3 synthesis, hydrotreating, and NOx reduction: Three topics of special interest to Haldor Topsøe”, A. O. Elnabawy, S. Rangarajan, and M. Mavrikakis, Journal of Catalysis 328, 26 (2015) Special Issue: The Impact of Haldor Topsøe on Catalysis. [DOI]

  169. “Atomic Layer-by-Layer Deposition of Platinum on Palladium Octahedra for Enhanced Catalysts toward the Oxygen Reduction Reaction”, J. Park, L. Zhang, S. Choi, L. T. Roling, N. Lu, J. A. Herron, S. Xie, J. Wang, M. J. Kim, M. Mavrikakis and Y. Xia, ACS Nano 9, 2635 (2015). [DOI]

  170. “The nature of the Fe-graphene interface at the nanometer level”, M. Cattelan, G. W. Peng, E. Cavaliere, L. Artiglia, A. Barinov, L. T. Roling, M. Favaro, I. Píš, S. Nappini, E. Magnano, F. Bondino, L. Gavioli, S. Agnoli, M. Mavrikakis and G. Granozzi, Nanoscale 7, 2450 (2015). [DOI]

  171. “Adsorbate Diffusion on Transition Metal Nanoparticles”, G. Peng and M. Mavrikakis, Nano Letters 15, 629 (2015). [DOI]

  172. “Trends in Formic Acid Decomposition on Model Transition Metal Surfaces: A Density Functional Theory study”, J. A. Herron , J. Scaranto , P. Ferrin , S. Li , and M. Mavrikakis, ACS Catalysis 4, 4434 (2014). [DOI]

  173. “Catalytically active Au-O(OH)x- species stabilized by alkali ions on zeolites and mesoporous oxides”, M. Yang, S. Li, Y. Wang, J. A. Herron, Y. Xu, L. F. Allard, S. Lee, J. Huang, M. Mavrikakis, and M. Flytzani-Stephanopoulos, Science 346, 1498 (2014). [DOI]

  174. “First-Principles Mechanistic Analysis of Dimethyl Ether Electro-Oxidation on Monometallic Single-Crystal Surfaces”, J. A. Herron, P. Ferrin, M. Mavrikakis, Journal of Physical Chemistry C 118, 24199 (2014). [DOI]
    (Feature Article Cover Page image)

  175. “Density Functional Theory Calculations and Analysis of Reaction Pathways for Reduction of Nitric Oxide by Hydrogen on Pt(111)”, C. A. Farberow, J. A. Dumesic, M. Mavrikakis, ACS Catalysis 4, 3307 (2014). [DOI]

    176. (Selected as ACS Editors’ Choice)

  1. “Water Clustering on Nanostructured Iron Oxide Films”, L. R. Merte, R. Bechstein, G. Peng, F. Rieboldt, C. A. Farberow, H. Zeuthen, J. Knudsen, E. Lægsgaard, S. Wendt, M. Mavrikakis, F. Besenbacher, Nature Communications 5, 4193 (2014). [DOI]

  2. “Atomic and Molecular Adsorption on Au(111)”, Y. Santiago-Rodríguez, J. A. Herron, M. C. Curet-Arana, M. Mavrikakis, Surface Science 627, 57 (2014). [DOI]

  3. “Atomic Layer-by-Layer Deposition of Pt on Pd Nanocubes for Catalysts with Enhanced Activity and Durability toward Oxygen Reduction”, S. Xie, S.-I. Choi, N. Lu, L. T. Roling, J. A. Herron, L. Zhang, J. Park, J. Wang, M. J. Kim, Z. Xie, M. Mavrikakis, Y. Xia, Nano Letters 14, 3570 (2014). [DOI]

  4. “Significant Quantum Effects in Hydrogen Activation”, G. Kyriakou, E. R. M. Davidson, G. Peng, L. T. Roling, S. Singh, M. B. Boucher, M. D. Marcinkowski, M. Mavrikakis, A. Michaelides, E. C. H. Sykes, ACS Nano 8, 4827 (2014). [DOI]

  5. “Highly Crystalline Multimetallic Nanoframes with Three-Dimensional Electrocatalytic Surfaces”, C. Chen, Y. Kang, Z. Huo, Z. Zhu, W. Huang, H. L. Xin, J. D. Snyder, D. Li, J. A. Herron, M. Mavrikakis, M. Chi, K. L. More, Y. Li, N. M. Markovic, G. A. Somorjai, P. Yang, V. R. Stamenkovic, Science 343, 1339 (2014). [DOI]

  6. “Advanced Solution Methods for Microkinetic Models of Catalytic Reactions: A Methanol Synthesis Case Study”, P. Rubert-Nason, M. Mavrikakis, C. T. Maravelias, L. C. Grabow, L. T. Biegler, AIChE Journal 60,1336 (2014). [DOI]

  7. “Formic Acid Decomposition on Au Catalysts: DFT, Microkinetic Modeling, and Reaction Kinetics Experiments”, S. Singh, S. Li, R. Carrasquillo-Flores, A. C. Alba-Rubio, J. A. Dumesic, M. Mavrikakis, AIChE Journal 60, 1303 (2014). [DOI]

  8. “Atomic and Molecular Adsorption on Re(0001)”, K. Hahn, M. Mavrikakis, Topics in Catalysis 57, 54 (2014). [DOI]

  9. “On the Composition of Bimetallic Near Surface Alloys in the Presence of Oxygen and Carbon Monoxide”, J. A. Herron, M. Mavrikakis, Catalysis Communications 52, 65 (2014). [DOI]

  10. “Density Functional Theory and Reaction Kinetics Studies of the Water Gas Shift Reaction on PtRe Catalysts”, R. Carrasquillo-Flores, J. M. R. Gallo, K. Hahn, J. A. Dumesic, M. Mavrikakis, ChemCatChem 5,3690 (2013). [DOI]

  11. “Stabilization of Copper Catalysts for Liquid-Phase Reactions by Atomic Layer Deposition”, B. J. O’Neill, D. H. K. Jackson, A. J. Crisci, C. A. Farberow, F. Shi, A. C. Alba-Rubio, J. Lu, P. J. Dietrich, X. Gu, C. L. Marshall, P. C. Stair, J. W. Elam, J. T. Miller, F. H. Ribeiro, P. M. Voyles, J. Greeley, M. Mavrikakis, S. L. Scott, T. F. Kuech, J. A. Dumesic, Angewandte Chemie International Edition 52, 13808 (2013). [DOI]

  12. “Facile Synthesis of Palladium Right Bipyramids and Their Use as Seeds for Overgrowth and as Catalysts for Formic Acid Oxidation”, X. Xia, S.-I. Choi, J. A. Herron, N. Lu, J. Scaranto, H.-C. Peng, J. Wang, M. Mavrikakis, M. J. Kim, Y. Xia, Journal of the American Chemical Society 135, 15706 (2013). [DOI]
    Supplementary Information

  13. “Structure of Stoichiometric and Oxygen-Rich Ultrathin FeO(111) Films Grown on Pd(111)”, H. Zeuthen, W. Kudernatsch, G. Peng, L. R. Merte, L. K. Ono, L. Lammich, Y. Bai, L. C. Grabow, M. Mavrikakis, S. Wendt, F. Besenbacher, Journal of Physical Chemistry C 117, 15155 (2013). [DOI]

  14. “Mechanistic Studies of Oxygen Reduction by Hydrogen on PdAg(110)”, C. A. Farberow, A. Godinez-Garcia, G. Peng, J. F. Perez-Robles, O. Solorza-Feria, M. Mavrikakis, ACS Catalysis 3, 1622 (2013). [DOI]

  15. “Atomic and Molecular Adsorption on Ru(0001)”, J. A. Herron, S. Tonelli, M. Mavrikakis, Surface Science 614, 64 (2013). [DOI]

  16. “Tuning the Catalytic Activity of Ru@Pt Core–Shell Nanoparticles for the Oxygen Reduction Reaction by Varying the Shell Thickness”, L. Yang, M. B. Vukmirovic, D. Su, K. Sasaki, J. A. Herron, M. Mavrikakis, S. Liao, R. R. Adzic, Journal of Physical Chemistry C 117, 1748 (2013). [DOI]

  17. “Water-Mediated Proton Hopping on an Iron Oxide Surface”, L. R. Merte, G. Peng, R. Bechstein, F. Rieboldt, C. A. Farberow, L. C. Grabow, W. Kudernatsch, S. Wendt, E. Lægsgaard, M. Mavrikakis, F. Besenbacher, Science 336, 889 (2012). [DOI]

  18. “Oxygen Reduction Reaction on Platinum-Terminated “Onion-structured” Alloy Catalysts”, J. A. Herron, J. Jiao, K. Hahn, G. Peng, R. R. Adzic, M. Mavrikakis, Electrocatalysis 3, 192 (2012). [DOI]

  19. “Quantum Tunneling Enabled Self-Assembly of Hydrogen Atoms on Cu(111)”, A. D. Jewell, G. Peng, M. F. G. Mattera, E. A. Lewis, C. J. Murphy, G. Kyriakou, M. Mavrikakis, E. C. H. Sykes, ACS Nano 6, 10115(2012). [DOI]

  20. “Adsorbate-Induced Segregation in a PdAg Membrane Model System: Pd3Ag(111)”, I.-H. Svenum, J. A. Herron, M. Mavrikakis, H. J. Venvik, Catalysis Today 193, 111 (2012). [DOI]

  21. “Atomic and Molecular Adsorption on Pd(111)”, J. A. Herron, S. Tonelli, M. Mavrikakis, Surface Science 606, 1670 (2012). [DOI]

  22. “Bifunctional Anode Catalysts for Direct Methanol Fuel Cells”, J. Rossmeisl, P. Ferrin, G. A. Tritsaris, A. U. Nilekar, S. Koh, S. E. Bae, S. R. Brankovic, P. Strasser, M. Mavrikakis, Energy & Environmental Science 5, 8335 (2012). [DOI]

  23. “CO2 Hydrogenation to Formic Acid on Ni(110)”, G. Peng, S. J. Sibener, G. C. Schatz, M. Mavrikakis, Surface Science 606, 1050 (2012). [DOI]

  24. “Catalytic Activity of Platinum Monolayer on Iridium and Rhenium Alloy Nanoparticles for the Oxygen Reduction Reaction”, H. I. Karan, K. Sasaki, K. Kuttiyiel, C. A. Farberow, M. Mavrikakis, R. R. Adzic, ACS Catalysis 2, 817 (2012). [DOI]

  25. “A Conversation with Haldor Topsøe”, H. Topsøe, M. Mavrikakis, Annual Review of Chemical and Biomolecular Engineering 3, 1 (2012). [DOI]
    Watch the conversation on YouTube

  26. “Reactions of Propylene Oxide on Supported Silver Catalysts: Insights into Pathways Limiting Epoxidation Selectivity”, A. Kulkarni, M. Bedolla-Pantoja, S. Singh, R. F. Lobo, M. Mavrikakis, M. Barteau, Topics in Catalysis 55, 3 (2012). [DOI]

  27. “Hydrogen Adsorption, Absorption and Diffusion on and in Transition Metal Surfaces: A DFT Study”, P. Ferrin, S. Kandoi, A. U. Nilekar, M. Mavrikakis, Surface Science 606, 679 (2012). [DOI]
    Read a commentary paper on publication # 105 by Prof. A. Groß

  28. “CO2 Hydrogenation to Formic Acid on Ni(111)”, G. Peng, S. J. Sibener, G. C. Schatz, S. T. Ceyer, M. Mavrikakis, Journal of Physical Chemistry C 116, 3001 (2012). [DOI]

  29. “Mixed-Metal Pt Monolayer Electrocatalysts with Improved CO Tolerance”, A. U. Nilekar, K. Sasaki, C. A. Farberow, R. R. Adzic, M. Mavrikakis, Journal of the American Chemical Society 133, 18574 (2011). [DOI]

  30. “CO-Induced Embedding of Pt Adatoms in a Partially Reduced FeOx Film on Pt(111)”, L. R. Merte, J. Knudsen, F. M. Eichhorn, S. Porsgaard, H. Zeuthen, L. C. Grabow, E. Lægsgaard, H. Bluhm, M. Salmeron, M. Mavrikakis, F. Besenbacher, Journal of the American Chemical Society 133, 10692 (2011). [DOI]

  31. “Microkinetic Analysis and Mechanism of the Water Gas Shift Reaction over Copper Catalysts”, R. J. Madon, D. Braden, S. Kandoi, P. Nagel, M. Mavrikakis, J. A. Dumesic, Journal of Catalysis 281, 1 (2011). [DOI]

  32. “Mechanism of Methanol Synthesis on Cu through CO2 and CO Hydrogenation”, L. C. Grabow, M. Mavrikakis, ACS Catalysis 1, 365 (2011). [DOI]

  33. “Molecular-Scale Structure of a Nitrobenzene Monolayer on Si(001)”, G. W. Peng, S. Seo, R. E. Ruther, R. J. Hamers, M. Mavrikakis, P. G. Evans, Journal of Physical Chemistry C 115, 3011 (2011). [DOI]

  34. “Tip-Dependent Scanning Tunneling Microscopy Imaging of Ultrathin FeO Films on Pt(111)”, L. R. Merte, L. C. Grabow, G. Peng, J. Knudsen, H. Zeuthen, W. Kudernatsch, S. Porsgaard, E. Lægsgaard, M. Mavrikakis, F. Besenbacher, Journal of Physical Chemistry C 115, 2089 (2011). [DOI]

  35. “Reaction Kinetics of Ethylene Glycol Reforming over Platinum in the Vapor versus Aqueous Phases”, S. Kandoi, J. Greeley, D. Simonetti, J. Shabaker, J. A. Dumesic, M. Mavrikakis, Journal of Physical Chemistry C 115, 961 (2011). [DOI]

  36. “Alkali-Stabilized Pt-OHx Species Catalyze Low-Temperature Water-Gas Shift Reactions”, Y. P. Zhai, D. Pierre, R. Si, W. L. Deng, P. Ferrin, A. U. Nilekar, G. W. Peng, J. A. Herron, D. C. Bell, H. Saltsburg, M. Mavrikakis, M. Flytzani-Stephanopoulos, Science 329, 1633 (2010). [DOI]
    Read a commentary paper on publication # 96 by Prof. J. M. Thomas

  37. “Low-Temperature CO Oxidation on Ni(111) and on a Au/Ni(111) Surface Alloy”, J. Knudsen, L. R. Merte, G. W. Peng, R. T. Vang, A. Resta, E. Laegsgaard, J. N. Andersen, M. Mavrikakis, F. Besenbacher, ACS Nano 4, 4380 (2010). [DOI]

  38. “On the Mechanism of Low-Temperature CO Oxidation on Ni(111) and NiO(111) Surfaces”, G. Peng, L. R. Merte, J. Knudsen, R. T. Vang, E. Laegsgaard, F. Besenbacher, M. Mavrikakis, Journal of Physical Chemistry C 114, 21579 (2010). [DOI]

  39. “Platinum Monolayer Electrocatalysts for O2 Reduction: Pt Monolayer on Carbon-Supported PdIr Nanoparticles”, S. L. Knupp, M. B. Vukmirovic, P. Haldar, J. A. Herron, M. Mavrikakis, R. R. Adzic, Electrocatalysis 1, 213 (2010). [DOI]

  40. “Kinetically Relevant Steps and H2/D2 Isotope Effects in Fischer-Tropsch Synthesis on Fe and Co Catalysts”, M. Ojeda, A. W. Li, R. Nabar, A. U. Nilekar, M. Mavrikakis, E. Iglesia, Journal of Physical Chemistry C 114, 19761 (2010). [DOI]

  41. “Partial and Complete Reduction of O2 by Hydrogen on Transition Metal Surfaces”, D. C. Ford, A. U. Nilekar, Y. Xu, M. Mavrikakis, Surface Science 604, 1565 (2010). [DOI]

  42. “Preferential CO Oxidation in Hydrogen: Reactivity of Core-Shell Nanoparticles”, A. U. Nilekar, S. Alayoglu, B. Eichhorn, M. Mavrikakis, Journal of the American Chemical Society 132, 7418 (2010). [DOI]

  43. “CO Activation Pathways and the Mechanism of Fischer-Tropsch Synthesis”, M. Ojeda, R. Nabar, A. U. Nilekar, A. Ishikawa, M. Mavrikakis, E. Iglesia, Journal of Catalysis 272, 287 (2010). [DOI]

  44. “Hydrogen on and in Selected Overlayer near-Surface Alloys and the Effect of Subsurface Hydrogen on the Reactivity of Alloy Surfaces”, S. Kandoi, P. A. Ferrin, M. Mavrikakis, Topics in Catalysis 53, 384 (2010). [DOI]

  45. “Reduction of FeO/Pt(111) Thin Films by Exposure to Atomic Hydrogen”, J. Knudsen, L. R. Merte, L. C. Grabow, F. M. Eichhorn, S. Porsgaard, H. Zeuthen, R. T. Vang, E. Laegsgaard, M. Mavrikakis, F. Besenbacher, Surface Science 604, 11 (2010). [DOI]

  46. “Conductance of Conjugated Molecular Wires: Length Dependence, Anchoring Groups, and Band Alignment”, G. Peng, M. Strange, K. S. Thygesen, M. Mavrikakis, Journal of Physical Chemistry C 113, 20967 (2009). [DOI]

  47. “Step Effects on the Dissociation of NO on Close-Packed Rhodium Surfaces”, J. Rempel, J. Greeley, L. B. Hansen, O. H. Nielsen, J. K. Nørskov, M. Mavrikakis, Journal of Physical Chemistry C 113, 20623 (2009). [DOI]

  48. “Structure Sensitivity of Methanol Electrooxidation on Transition Metals”, P. Ferrin, M. Mavrikakis, Journal of the American Chemical Society 131, 14381 (2009). [DOI]

  49. “Improving Electrocatalysts for O2 Reduction by Fine-Tuning the Pt-Support Interaction: Pt Monolayer on the Surfaces of a Pd3Fe(111) Single-Crystal Alloy”, W. P. Zhou, X. F. Yang, M. B. Vukmirovic, B. E. Koel, J. Jiao, G. W. Peng, M. Mavrikakis, R. R. Adzic, Journal of the American Chemical Society 131, 12755 (2009). [DOI]

  50. “Weak Molecular Chemisorption of N2/Pt(111)”, L. W. Bruch, R. P. Nabar, M. Mavrikakis, Journal of Physics-Condensed Matter 21, 264009 (2009). [DOI]

  51. “Modeling Ethanol Decomposition on Transition Metals: A Combined Application of Scaling and Brønsted-Evans-Polanyi Relations”, P. Ferrin, D. Simonetti, S. Kandoi, E. Kunkes, J. A. Dumesic, J. K. Nørskov, M. Mavrikakis, Journal of the American Chemical Society 131, 5809 (2009). [DOI]

  52. “Molecular and Atomic Hydrogen Interactions with Au-Ir near-Surface Alloys”, P. A. Ferrin, S. Kandoi, J. L. Zhang, R. Adzic, M. Mavrikakis, Journal of Physical Chemistry C 113, 1411 (2009). [DOI]

  53. “Correlating STM Contrast and Atomic-Scale Structure by Chemical Modification: Vacancy Dislocation Loops on FeO/Pt(111)”, L. R. Merte, J. Knudsen, L. C. Grabow, R. T. Vang, E. Laegsgaard, M. Mavrikakis, F. Besenbacher, Surface Science 603, L15 (2009). [DOI]

  54. “Effectiveness of in Situ NH3 Annealing Treatments for the Removal of Oxygen from GaN Surfaces”, L. C. Grabow, J. J. UhIrich, T. F. Kuech, M. Mavrikakis, Surface Science 603, 387 (2009). [DOI]

  55. “Surface Segregation Energies in Low-Index Open Surfaces of Bimetallic Transition Metal Alloys”, A. U. Nilekar, A. V. Ruban, M. Mavrikakis, Surface Science 603, 91 (2009). [DOI]

  56. “Reactivity Descriptors for Direct Methanol Fuel Cell Anode Catalysts”, P. Ferrin, A. U. Nilekar, J. Greeley, M. Mavrikakis, J. Rossmeisl, Surface Science 602, 3424 (2008). [DOI]

  57. “Nanocatalysis Beyond the Gold-Rush Era”, L. C. Grabow, M. Mavrikakis, Angewandte Chemie-International Edition 47, 7390 (2008). [DOI]

  58. “Improved Oxygen Reduction Reactivity of Platinum Monolayers on Transition Metal Surfaces”, A. U. Nilekar, M. Mavrikakis, Surface Science 602, L89 (2008). [DOI]
    Read a commentary paper on publication # 74 by Profs. J. Rossmeisl and J. K. Nørskov

  59. “Ru-Pt Core-Shell Nanoparticles for Preferential Oxidation of Carbon Monoxide in Hydrogen”, S. Alayoglu, A. U. Nilekar, M. Mavrikakis, B. Eichhorn, Nature Materials 7, 333 (2008). [DOI]

    This article is among the 20 landmark papers published in NATURE MATERIALS between 2002-2012.

  60. “Molecular-Scale Structural Distortion near Vacancies in Pentacene”, S. Seo, L. C. Grabow, M. Mavrikakis, R. J. Hamers, N. J. Thompson, P. G. Evans, Applied Physics Letters 92, 153313 (2008). [DOI]

  61. “Mechanism of the Water Gas Shift Reaction on Pt: First Principles, Experiments, and Microkinetic Modeling”, L. C. Grabow, A. A. Gokhale, S. T. Evans, J. A. Dumesic, M. Mavrikakis, Journal of Physical Chemistry C 112, 4608 (2008). [DOI]

  62. “Practical Surface Treatments and Surface Chemistry of N-Type and P-Type GaN”, J. J. Uhlrich, L. C. Grabow, M. Mavrikakis, T. F. Kuech, Journal of Electronic Materials 37, 439 (2008). [DOI]

  63. “Interaction of Carbon Dioxide with Cu Overlayers on Pt(111)”, N. Schumacher, K. Andersson, L. C. Grabow, M. Mavrikakis, J. Nerlov, I. Chorkendorff, Surface Science 602, 702 (2008). [DOI]

  64. “On the Mechanism of Low-Temperature Water Gas Shift Reaction on Copper”, A. A. Gokhale, J. A. Dumesic, M. Mavrikakis, Journal of the American Chemical Society 130, 1402 (2008). [DOI]

  65. “Bimetallic and Ternary Alloys for Improved Oxygen Reduction Catalysis”, A. U. Nilekar, Y. Xu, J. L. Zhang, M. B. Vukmirovic, K. Sasaki, R. R. Adzic, M. Mavrikakis, Topics in Catalysis 46, 276 (2007). [DOI]

  66. “Platinum Monolayer Electrocatalysts for Oxygen Reduction”, M. B. Vukmirovic, J. Zhang, K. Sasaki, A. U. Nilekar, F. Uribe, M. Mavrikakis, R. R. Adzic, Electrochimica Acta 52, 2257 (2007). [DOI]

  67. “Manipulation and Patterning of the Surface Hydrogen Concentration on Pd(111) by Electric Fields”, T. Mitsui, E. Fomin, D. F. Ogletree, M. Salmeron, A. U. Nilekar, M. Mavrikakis, Angewandte Chemie-International Edition 46, 5757 (2007). [DOI]

  68. “On the Role of Subsurface Oxygen and Ethylenedioxy in Ethylene Epoxidation on Silver”, J. Greeley, M. Mavrikakis, Journal of Physical Chemistry C 111, 7992 (2007). [DOI]

  69. “The Effect of Coadsorbed Oxygen on the Adsorption and Diffusion of Potassium on Rh(110): A First-Principles Study”, Y. Xu, H. Marbach, R. Imbihl, I. G. Kevrekidis, M. Mavrikakis, Journal of Physical Chemistry C 111, 7446 (2007). [DOI]

  70. “A Cu/Pt near-Surface Alloy for Water-Gas Shift Catalysis”, J. Knudsen, A. U. Nilekar, R. T. Vang, J. Schnadt, E. L. Kunkes, J. A. Dumesic, M. Mavrikakis, F. Besenbacher, Journal of the American Chemical Society 129, 6485 (2007). [DOI]

  71. “A Theoretical Comparative Study of the Surfactant Effect of Sb and Bi on GaN Growth”, A. A. Gokhale, T. F. Kuech, M. Mavrikakis, Journal of Crystal Growth 303, 493 (2007). [DOI]

  72. “Platinum Monolayer Fuel Cell Electrocatalysts”, R. R. Adzic, J. Zhang, K. Sasaki, M. B. Vukmirovic, M. Shao, J. X. Wang, A. U. Nilekar, M. Mavrikakis, J. A. Valerio, F. Uribe, Topics in Catalysis 46, 249 (2007). [DOI]

  73. “Computational Methods: A Search Engine for Catalysts”, M. Mavrikakis, Nature Materials 5, 847 (2006). [DOI]

  74. “A Simple Rule of Thumb for Diffusion on Transition-Metal Surfaces”, A. U. Nilekar, J. Greeley, M. Mavrikakis, Angewandte Chemie-International Edition 45, 7046 (2006). [DOI]

  75. “Lattice Strain Effects on CO Oxidation on Pt(111)”, L. Grabow, Y. Xu, M. Mavrikakis, Physical Chemistry Chemical Physics 8, 3369 (2006). [DOI]

  76. “Prediction of Experimental Methanol Decomposition Rates on Platinum from First Principles”, S. Kandoi, J. Greeley, M. A. Sanchez-Castillo, S. T. Evans, A. A. Gokhale, J. A. Dumesic, M. Mavrikakis, Topics in Catalysis 37, 17 (2006). [DOI]

  77. “Near-Surface Alloys for Hydrogen Fuel Cell Applications”, J. Greeley, M. Mavrikakis, Catalysis Today 111, 52 (2006). [DOI]

  78. “Surfactant Effect of Sb on GaN Growth”, A. A. Gokhale, T. F. Kuech, M. Mavrikakis, Journal of Crystal Growth 285, 146 (2005). [DOI]

  79. “Effect of Subsurface Oxygen on the Reactivity of the Ag(111) Surface”, Y. Xu, J. Greeley, M. Mavrikakis, Journal of the American Chemical Society 127, 12823 (2005). [DOI]

  80. “Mixed-Metal Pt Monolayer Electrocatalysts for Enhanced Oxygen Reduction Kinetics”, J. L. Zhang, M. B. Vukmirovic, K. Sasaki, A. U. Nilekar, M. Mavrikakis, R. R. Adzic, Journal of the American Chemical Society 127, 12480 (2005). [DOI]

  81. “Atomic and Molecular Adsorption on Pt(111)”, D. C. Ford, Y. Xu, M. Mavrikakis, Surface Science 587, 159(2005). [DOI]

  82. “Controlling the Catalytic Activity of Platinum-Monolayer Electrocatalysts for Oxygen Reduction with Different Substrates”, J. L. Zhang, M. B. Vukmirovic, Y. Xu, M. Mavrikakis, R. R. Adzic, Angewandte Chemie-International Edition 44, 2132 (2005). [DOI]

  83. “Early Fischer-Tropsch Steps on Fe(110) and Co(0001) surfaces: Comparative DFT studies”, A. A. Gokhale, M. Mavrikakis, Preprints of Symposia – American Chemical Society, Division of Fuel Chemistry 50, 149 (2005).

  84. “Surface and Subsurface Hydrogen: Adsorption Properties on Transition Metals and near-Surface Alloys”, J. Greeley, M. Mavrikakis, Journal of Physical Chemistry B 109, 3460 (2005). [DOI]

  85. “Trends in Low-Temperature Water-Gas Shift Reactivity on Transition Metals”, N. Schumacher, A. Boisen, S. Dahl, A. A. Gokhale, S. Kandoi, L. C. Grabow, J. A. Dumesic, M. Mavrikakis, I. Chorkendorff, Journal of Catalysis 229, 265 (2005). [DOI]

  86. “Alloy Catalysts Designed from First Principles”, J. Greeley, M. Mavrikakis, Nature Materials 3, 810 (2004). [DOI]

  87. “Molecular-Level Descriptions of Surface Chemistry in Kinetic Models Using Density Functional Theory”, A. A. Gokhale, S. Kandoi, J. P. Greeley, M. Mavrikakis, J. A. Dumesic, Chemical Engineering Science 59, 4679 (2004). [DOI]

  88. “Modifications of the Electronic Structure of GaSb Surface by Chalcogen Atoms: S, Se, and Te”, Z. Y. Liu, A. A. Gokhale, M. Mavrikakis, D. A. Saulys, T. F. Kuech, Journal of Applied Physics 96, 4302 (2004). [DOI]

  89. “Effect of Sn on the Reactivity of Cu Surfaces”, A. A. Gokhale, G. W. Huber, J. A. Dumesic, M. Mavrikakis, Journal of Physical Chemistry B 108, 14062 (2004). [DOI]

  90. “Strain-Induced Formation of Subsurface Species in Transition Metals”, J. Greeley, W. R. Krekelberg, M. Mavrikakis, Angewandte Chemie-International Edition 43, 4296 (2004). [DOI]

  91. “Adsorption and Dissociation of O2 on Pt-Co and Pt-Fe Alloys”, Y. Xu, A. V. Ruban, M. Mavrikakis, Journal of the American Chemical Society 126, 4717 (2004). [DOI]

  92. “Competitive Paths for Methanol Decomposition on Pt(111)”, J. Greeley, M. Mavrikakis, Journal of the American Chemical Society 126, 3910 (2004). [DOI]

  93. “On the Origin of the Catalytic Activity of Gold Nanoparticles for Low-Temperature CO Oxidation”, N. Lopez, T. V. W. Janssens, B. S. Clausen, Y. Xu, M. Mavrikakis, T. Bligaard, J. K. Nørskov, Journal of Catalysis 223, 232 (2004). [DOI]

  94. “Why Au and Cu Are More Selective Than Pt for Preferential Oxidation of CO at Low Temperature”, S. Kandoi, A. A. Gokhale, L. C. Grabow, J. A. Dumesic, M. Mavrikakis, Catalysis Letters 93, 93 (2004). [DOI]

  95. “Atomic and Molecular Adsorption on Ir(111)”, W. P. Krekelberg, J. Greeley, M. Mavrikakis, Journal of Physical Chemistry B 108, 987 (2004). [DOI]

  96. “Adsorption and Dissociation of O2 on Gold Surfaces: Effect of Steps and Strain”, Y. Xu, M. Mavrikakis, Journal of Physical Chemistry B 107, 9298 (2003). [DOI]

  97. “A First-Principles Study of Surface and Subsurface H on and in Ni(111): Diffusional Properties and Coverage-Dependent Behavior”, J. Greeley, M. Mavrikakis, Surface Science 540, 215 (2003). [DOI]

  98. “The Adsorption and Dissociation of O2 Molecular Precursors on Cu: The Effect of Steps”, Y. Xu, M. Mavrikakis, Surface Science 538, 219 (2003). [DOI]

  99. “Atomic-Scale Evidence for an Enhanced Catalytic Reactivity of Stretched Surfaces”, J. Wintterlin, T. Zambelli, J. Trost, J. Greeley, M. Mavrikakis, Angewandte Chemie-International Edition 42, 2850 (2003). [DOI]

  100. “DFT Studies for Cleavage of C-C and C-O Bonds in Surface Species Derived from Ethanol on Pt(111)”, R. Alcala, M. Mavrikakis, J. A. Dumesic, Journal of Catalysis 218, 179 (2003). [DOI]

  101. “Microcalorimetric, Infrared Spectroscopic and DFT Studies of CO Adsorption on Rh and Rh-Te Catalysts”, R. He, H. Kusaka, M. Mavrikakis, J. A. Dumesic, Journal of Catalysis 217, 209 (2003). [DOI]

  102. “DFT and Experimental Studies of C-C and C-O Bond Cleavage in Ethanol and Ethylene Glycol on Pt Catalysts”, R. R. Davda, R. Alcala, J. Shabaker, G. Huber, R. D. Cortright, M. Mavrikakis, J. A. Dumesic, Studies in Surface Science and Catalysis 145, 79 (2003). [DOI]

  103. “CO Vibrational Frequencies on Methanol Synthesis Catalysts: A DFT Study”, J. Greeley, A. A. Gokhale, J. Kreuser, J. A. Dumesic, H. Topsoe, N. Y. Topsoe, M. Mavrikakis, Journal of Catalysis 213, 63 (2003). [DOI]

  104. “Atomic and Molecular Adsorption on Rh(111)”, M. Mavrikakis, J. Rempel, J. Greeley, L. B. Hansen, J. K. Nørskov, Journal of Chemical Physics 117, 6737 (2002). [DOI]

  105. “The Addition of Sb as a Surfactant to GaN Growth by Metal Organic Vapor Phase Epitaxy”, L. Zhang, H. F. Tang, J. Schieke, M. Mavrikakis, T. F. Kuech, Journal of Applied Physics 92, 2304 (2002). [DOI]

  106. “Structure Sensitivity of CO Dissociation on Rh Surfaces”, M. Mavrikakis, M. Baumer, H. J. Freund, J. K. Nørskov, Catalysis Letters 81, 153 (2002). [DOI]

  107. “Universality in Heterogeneous Catalysis”, J. K. Nørskov, T. Bligaard, A. Logadottir, S. Bahn, L. B. Hansen, M. Bollinger, H. Bengaard, B. Hammer, Z. Sljivancanin, M. Mavrikakis, Y. Xu, S. Dahl, C. J. H. Jacobsen, Journal of Catalysis 209, 275 (2002). [DOI]

  108. “Influence of Bi Impurity as a Surfactant During the Growth of GaN by Metalorganic Vapor Phase Epitaxy”, L. Zhang, H. F. Tang, J. Schieke, M. Mavrikakis, T. F. Kuech, Journal of Crystal Growth 242, 302 (2002). [DOI]

  109. “A First-Principles Study of Methanol Decomposition on Pt(111)”, J. Greeley, M. Mavrikakis, Journal of the American Chemical Society 124, 7193 (2002). [DOI]

  110. “Adsorption and Dissociation of O2 on Ir(111)”, Y. Xu, M. Mavrikakis, Journal of Chemical Physics 116,10846 (2002). [DOI]

  111. “Methanol Decomposition on Cu(111): A DFT Study”, J. Greeley, M. Mavrikakis, Journal of Catalysis 209,291 (2002). [DOI]

  112. “Density-Functional Theory Studies of Acetone and Propanal Hydrogenation on Pt(111)”, R. Alcala, J. Greeley, M. Mavrikakis, J. A. Dumesic, Journal of Chemical Physics 116, 8973 (2002). [DOI]

  113. “Electronic Structure and Catalysis on Metal Surfaces”, J. Greeley, J. K. Nørskov, M. Mavrikakis, Annual Review of Physical Chemistry 53, 319 (2002). [DOI]

  114. “Adsorption and Dissociation of O2 on Cu(111): Thermochemistry, Reaction Barrier and the Effect of Strain”, Y. Xu, M. Mavrikakis, Surface Science 494, 131 (2001). [DOI]

  115. “Density Functional Theory Studies of the Adsorption of Ethylene and Oxygen on Pt(111) and Pt3Sn(111)”, R. M. Watwe, R. D. Cortright, M. Mavrikakis, J. K. Nørskov, J. A. Dumesic, Journal of Chemical Physics 114, 4663 (2001). [DOI]

  116. “Catalysis from First Principles”, J. K. Nørskov, M. Mavrikakis, Proceedings of the First International Conference on Foundations of Molecular Modeling and Simulation FOMMS 2000, I19-1 (2000).

  117. “Diffusion of N Adatoms on the Fe(100) Surface”, M. Ø. Pedersen, L. Osterlund, J. J. Mortensen, M. Mavrikakis, L. B. Hansen, I. Stensgaard, E. Lægsgaard, J. K. Nørskov, and F. Besenbacher, Physical Review Letters 84, 4898 (2000). [DOI]

  118. “Making Gold Less Noble”, M. Mavrikakis, P. Stoltze, J. K. Nørskov, Catalysis Letters 64, 101 (2000). [DOI]

  119. “Stabilities of Substituted Oxametallacycle Intermediates: Implications for Regioselectivity of Epoxide Ring Opening and Olefin Epoxidation”, J. W. Medlin, M. Mavrikakis, M. A. Barteau, Journal of Physical Chemistry B 103, 11169 (1999). [DOI]

  120. “Molecular N2 Chemisorption – Specific Detection of Step Defect Sites on Pt Surfaces”, C. E. Tripa, T. S. Zubkov, J. T. Yates, Jr., M. Mavrikakis, J. K. Nørskov, Journal of Chemical Physics 111, 8651 (1999). [DOI]

  121. “Dissociation of N2, NO, and CO on Transition Metal Surfaces”, M. Mavrikakis, L. B. Hansen, J. J. Mortensen, B. Hammer, and J. K. Nørskov, ACS Symposium Series Volume 721, Chapter 19, 245 (1999). [DOI]

  122. “Oxygenate Reaction Pathways on Transition Metal Surfaces”, M. Mavrikakis, M. A. Barteau, Journal of Molecular Catalysis a-Chemical 131, 135 (1998). [DOI]

  123. “First Synthesis, Experimental and Theoretical Vibrational Spectra of an Oxametallacycle on a Metal Surface”, G. S. Jones, M. Mavrikakis, M. A. Barteau, J. M. Vohs, Journal of the American Chemical Society 120, 3196 (1998). [DOI]

  124. “Hydrogen Energetics in Alpha-Si : H as Determined by a Combination of Mean-Field Modeling and Experimental Evolution Data”, A. J. Franz, M. Mavrikakis, J. L. Gland, Physical Review B 57, 3927 (1998). [DOI]

  125. “Density Functional Theory Calculations for Simple Oxametallacycles: Trends across the Periodic Table”, M. Mavrikakis, D. J. Doren, M. A. Barteau, Journal of Physical Chemistry B 102, 394 (1998). [DOI]

  126. “The Effect of Strain on the Reactivity of Metal Surfaces”, M. Mavrikakis, B. Hammer, J. K. Nørskov, Physical Review Letters 81, 2819 (1998). [DOI]

  127. “A Mean-Field Modeling Study of the Interaction between Hydrogen and a Palladium(110) Single Crystal”, M. Mavrikakis, J. W. Schwank, J. L. Gland, Journal of Chemical Physics 105, 8398 (1996). [DOI]

  128. “Temperature Programmed Desorption Spectra of Systems with Concentration Gradients in the Solid Lattice”, M. Mavrikakis, J. W. Schwank, J. L. Gland, Journal of Physical Chemistry 100, 11389 (1996). [DOI]

  129. “The Effects of Exposure Time and Pressure on the Temperature-Programmed Desorption Spectra of Systems with Bulk States”, M. Mavrikakis, J. W. Schwank, J. L. Gland, Surface Science 355, L385 (1996). [DOI]

  130. “Transient Mean-Field Reaction-Diffusion Model Applied to Hydrogen Evolution from Hydrogenated Amorphous Silicon”, A. Franz, M. Mavrikakis, J. W. Schwank, J. L. Gland, Materials Research Society Symposium Proceedings 377, 325 (1995). [DOI]

  131. “Low-Temperature Hydrogenation of Cyclohexene by Energetic Forms of Hydrogen on the Ni(100) Surface”, K. A. Son, M. Mavrikakis, J. L. Gland, Journal of Physical Chemistry 99, 6270 (1995). [DOI]