First-principles cluster expansion study of adsorbates and surface ordering of bimetallic catalysts
Alloying at the surface may lead to two phenomena that will impact the catalytic performance: 1) surface ordering or segregation; 2) change in the pattern of adsorption/desorption of adsorbates. To describe these surfaces accurately, an ordering problem involving the interactions among both the adsorbates on the surface and alloying elements in the surface should be considered.
We use computational tools (DFT calculations + surface cluster expansion + Monte Carlo simulations) to study the surface of bimetallic alloy catalysts, with a focus on the adsorbate and ordering effects on the surface. Our goal is to model these coupled surface interactions more rigorously and construct a predictive model that helps understand the catalytic activity better.
M.S. Materials Science and Engineering, Chinese Academy of Sciences
B.S. Materials Science and Engineering, Shanghai Jiao Tong University
D. Schmidt, W. Chen, C. Wolverton, W. Schneider. Performance of Cluster Expansions of Coverage-Dependent Adsorption of Atomic Oxygen on Pt(111), Journal of Chemical Theory and Computation, submitted.
W. Chen, D. Schmidt, W. Schneider, C. Wolverton. Ordering and oxygen adsorption in Au-Pt/Pt(111) Surface Alloys, Journal of Physical Chemistry C, 115, 17915 http://dx.doi.org/10.1021/jp205995j
Z. Mao, W. Chen, D.N. Seidman, C. Wolverton. First-principles study of the nucleation and stability of ordered precipitates in ternary Al-Sc-Li alloys, Acta Materialia, 59, 3012 http://dx.doi.org/10.1016/j.actamat.2011.01.041
W. Chen, D. Schmidt, W. Schneider, C. Wolverton. First-principles cluster expansion study of missing-row reconstructions of fcc (110) surfaces, Physical Review B, 83.075415 http://10.1103/PhysRevB.83.075415
W. Chen, Q.F. Liu, Q. Liu, L.H. Zhu, L. Wang. A combinatorial study of the corrosion and mechanical properties of Zn-Al material library fabricated by ion beam sputtering, Journal of Alloys and Compounds, 459, 261 http://10.1016/j.jallcom.2007.05.046
W. Chen, J Sun. The electronic structure and mechanical properties of MgCu2 Laves Phase Compound, Physica B: Condensed Matter 382 279 http://10.1016/j.physb.2006.02.031