Computational Surface Science and Catalysis Group

Lang Xu

Position title: Post-Doctorate

Email: lxu52@wisc.edu

Address:
2725 Engineering Hall

Education:

Ph. D. Chemical Engineering
University of Wisconsin-Madison

B. Eng. Chemical Engineering
Hong Kong University of Science and Technology

Awards:

  • Roland A. Ragatz Discussion Award
  • 2016 AIChE CRE Division Travel Award
  • 2017 North American Catalysis Society Kokes Travel Award

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. “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]

  4. “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]

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

  6. “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]

  7. “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)

  8. “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]

  9. “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]

  10. “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]

  11. “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]

  12. “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]

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

  14. “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]

  15. “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]

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

  17. “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]

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

  19. “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]

  20. “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]

  21. “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]

  22. “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]

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

  24. “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]

  25. “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]

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

  27. “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]

  28. “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]

  29. “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]