Vapor-Phase Catalysis

  1. 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 , (2017). [DOI]
  2. 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]
  3. 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]
  4. Toward Rational Nanoparticle Synthesis: Predicting Surface Intermixing in Bimetallic Alloy Nanocatalysts”, L. T. Roling and M. Mavrikakis, Nanoscale 9, 15005 (2017). [DOI]
  5. 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]
  6. 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]
  7. 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]
  8. 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]
  9. 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]
  10. Preferred Active Sites of Promoted MoS2 for Hydrodesulfurization with Minimal Organonitrogen Inhibition”, S. Rangarajan and M. Mavrikakis, ACS Catalysis 7, 501 (2017). [DOI]
  11. 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]
  12. 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]
  13. 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]
  14. Density functional theory studies of HCOOH decomposition on Pd(111)”, J. Scaranto, and M. Mavrikakis Surface Science 650, 111 (2016). [DOI]
  15. 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]
  16. 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]
  17. 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]
  18. 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]
  19. HCOOH decomposition on Pt(111): A DFT study”, J. Scaranto, and M. Mavrikakis Surface Science 648, 201 (2016). [DOI]
  20. 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]
  21. 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]
  22. (Feature Article Cover Page image)

  23. 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]
  24. 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]
  25. 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]
  26. 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]
  27. 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]
  28. Adsorbate Diffusion on Transition Metal Nanoparticles”, G. Peng and M. Mavrikakis, Nano Letters 15, 629 (2015). [DOI]
  29. 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]
  30. 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]
  31. 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)
  32. 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]
  33. (Selected as ACS Editors’ Choice)

  34. 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]
  35. 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]
  36. 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]
  37. 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]
  38. 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]
  39. 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]
  40. 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]
  41. 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]
  42. 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]
  43. 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
  44. 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]
  45. 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]
  46. 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]
  47. 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]
  48. 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]
  49. 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]
  50. CO2 Hydrogenation to Formic Acid on Ni(110)”, G. Peng, S. J. Sibener, G. C. Schatz, M. Mavrikakis, Surface Science 606, 1050 (2012). [DOI]
  51. 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]
  52. 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
  53. 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]
  54. 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]
  55. 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]
  56. 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]
  57. Mechanism of Methanol Synthesis on Cu through CO2 and CO Hydrogenation”, L. C. Grabow, M. Mavrikakis, ACS Catalysis 1, 365 (2011). [DOI]
  58. 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]
  59. 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]
  60. 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
  61. 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]
  62. 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]
  63. 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]
  64. 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]
  65. 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]
  66. 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]
  67. 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]
  68. 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]
  69. 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]
  70. Structure Sensitivity of Methanol Electrooxidation on Transition Metals”, P. Ferrin, M. Mavrikakis, Journal of the American Chemical Society 131, 14381 (2009). [DOI]
  71. 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]
  72. 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]
  73. 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]
  74. 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]
  75. 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]
  76. 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.
  77. 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]
  78. 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]
  79. 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]
  80. 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]
  81. 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]
  82. 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]
  83. 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]
  84. 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]
  85. Lattice Strain Effects on CO Oxidation on Pt(111)”, L. Grabow, Y. Xu, M. Mavrikakis, Physical Chemistry Chemical Physics 8, 3369 (2006). [DOI]
  86. 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]
  87. Near-Surface Alloys for Hydrogen Fuel Cell Applications”, J. Greeley, M. Mavrikakis, Catalysis Today 111, 52 (2006). [DOI]
  88. 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]
  89. 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]
  90. 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]
  91. 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).
  92. 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]
  93. 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]
  94. Alloy Catalysts Designed from First Principles”, J. Greeley, M. Mavrikakis, Nature Materials 3, 810 (2004). [DOI]
  95. 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]
  96. 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]
  97. Strain-Induced Formation of Subsurface Species in Transition Metals”, J. Greeley, W. R. Krekelberg, M. Mavrikakis, Angewandte Chemie-International Edition 43, 4296 (2004). [DOI]
  98. 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]
  99. Competitive Paths for Methanol Decomposition on Pt(111)”, J. Greeley, M. Mavrikakis, Journal of the American Chemical Society 126, 3910 (2004). [DOI]
  100. 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]
  101. 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]
  102. 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]
  103. 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]
  104. The Adsorption and Dissociation of O2 Molecular Precursors on Cu: The Effect of Steps”, Y. Xu, M. Mavrikakis, Surface Science 538, 219 (2003). [DOI]
  105. 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]
  106. 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]
  107. 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]
  108. 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]
  109. Structure Sensitivity of CO Dissociation on Rh Surfaces”, M. Mavrikakis, M. Baumer, H. J. Freund, J. K. Nørskov, Catalysis Letters 81, 153 (2002). [DOI]
  110. 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]
  111. A First-Principles Study of Methanol Decomposition on Pt(111)”, J. Greeley, M. Mavrikakis, Journal of the American Chemical Society 124, 7193 (2002). [DOI]
  112. Adsorption and Dissociation of O2 on Ir(111)”, Y. Xu, M. Mavrikakis, Journal of Chemical Physics 116,10846 (2002). [DOI]
  113. Methanol Decomposition on Cu(111): A DFT Study”, J. Greeley, M. Mavrikakis, Journal of Catalysis 209,291 (2002). [DOI]
  114. 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]
  115. 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]
  116. 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]
  117. Making Gold Less Noble”, M. Mavrikakis, P. Stoltze, J. K. Nørskov, Catalysis Letters 64, 101 (2000). [DOI]
  118. 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]
  119. 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]
  120. Oxygenate Reaction Pathways on Transition Metal Surfaces”, M. Mavrikakis, M. A. Barteau, Journal of Molecular Catalysis a-Chemical 131, 135 (1998). [DOI]
  121. 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]
  122. 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]
  123. The Effect of Strain on the Reactivity of Metal Surfaces”, M. Mavrikakis, B. Hammer, J. K. Nørskov, Physical Review Letters 81, 2819 (1998). [DOI]
  124. 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]
  125. 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]
  126. 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]
  127. 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]
  128. 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]