CO Adsorption-Induced Surface Segregation and Formation of Pd Chains on AuPd(100) Alloy: Density Functional Theory Based Ising Model and Monte Carlo Simulations
Zhu, BE (reprint author), Chinese Acad Sci, Shanghai Inst Appl Phys, Div Interfacial Water, Shanghai 201800, Peoples R China.
; Zhu, BE (reprint author), Chinese Acad Sci, Shanghai Inst Appl Phys, Key Lab Interfacial Phys & Technol, Shanghai 201800, Peoples R China.
; Guesmi, H (reprint author), UM1, Inst Charles Gerhardt Montpellier, Mat Avances Catalyse & Sante, UMR 5253,CNRS,ENSCM,UM2, 8 Rue Ecole Normale, F-34296 Montpellier 5, France.
文章类型:
期刊文献
英文摘要:
In order to study how adsorption of CO molecules changes the surface composition of AuPd alloys, we develop a theoretical methodology which is able to take this effect into account. An Ising model based on density functional theory calculations is derived to define interatomic potentials that describe metal-metal, metal-CO, and CO-CO interactions. Then, through the use of Monte Carlo simulations within the semi-grand canonical ensemble, the effect of adsorption-induced segregation for the AuPd(100) surface is well-reproduced for different temperatures and CO pressures. Segregation isotherms identify a Pd surface enrichment for low CO pressures, and CO surface saturation is reached at an intermediate coverage of theta = 0.5 ML. Furthermore, Pd chains induced by an ordering of adsorbed CO molecules appear at low temperature and intermediate CO pressures. These chains are the result of a competitive effect between CO-CO repulsions and metal-CO interactions.
CO Adsorption-Induced Surface Segregation and Formation of Pd Chains on AuPd(100) Alloy Density Functional Theory Based Ising Model and Monte Carlo Simulations.pdf（5441KB）
Zhu, BE,Creuze, J,Mottet, C,et al. CO Adsorption-Induced Surface Segregation and Formation of Pd Chains on AuPd(100) Alloy: Density Functional Theory Based Ising Model and Monte Carlo Simulations[J]. JOURNAL OF PHYSICAL CHEMISTRY C,2016-01-01,120(1):350—359.
CO Adsorption-Induced Surface Segregation and Formation of Pd Chains on AuPd(100) Alloy Density Functional Theory Based Ising Model and Monte Carlo Simulations.pdf
