物理化学学报2009，Vol.25Issue(11)：2329-2335,7.
氧原子在具有Pt皮肤的Pt_3Ni(111)表面的吸附和扩散
Adsorption and Diffusion of Oxygen Atom on Pt_3Ni(111) Surface with Pt-Skin
摘要
Abstract
The adsorption and diffusion properties of O atoms on the surface of Pt_3Ni(111) with a Pt skin [denoted as "Pt-skin-Pt_3Ni(111)"] were studied by the first-principles method based on the density functional theory (DFT). Special attention was paid to the diffusion properties of the adsorbed oxygen on the Pt-skin-Pt_3Ni(111) surface as this is important in understanding the high activity of the Pt-skin-Pt_3Ni(111) catalyst. We found that O atoms prefered fcc binding sites. Ni atoms in the Pt_3Ni catalyst drastically influence the electronic configuration of the system and therefore the binding of oxygen atoms. Nudged elastic band (NEB) calculations were used to determine the diffusion barrier of oxygen atoms on the surface, providing a possible explanation for the distinct catalytic activity of the Pt-skin-Pt_3Ni(111) catalyst.关键词
密度泛函理论/氧原子/扩散/Pt皮肤/Pt_3Ni(111)表面Key words
Density functional theory/Oxygen atom/Diffusion/Pt-skin/Pt_3Ni(111) surface分类
化学化工引用本文复制引用
杨宗献,于小虎,马东伟..氧原子在具有Pt皮肤的Pt_3Ni(111)表面的吸附和扩散[J].物理化学学报,2009,25(11):2329-2335,7.基金项目
The project was supported by the National Natural Science Foundation of China (10674042) and Henan Innovation Project for University Prominent Research Talents, China (2007KYCX004).国家自然科学基金(10674042)和河南省高校杰出科研人才创新工程项目(2007KYCX004 （10674042）
