太原理工大学学报2016，Vol.47Issue(6)：692-695,4.DOI:10.16355/j.cnki.issn1007-9432tyut.2016.06.002
Pt∕Cu簇合金表面上H2O与CO吸附的DFT理论研究
A DFT Theoretical Investigation of Adsorption of H2 O and CO on Pt/Cu Cluster Surfaces
摘要
Abstract
The adsorption of H 2 O and CO on clean and Cu transpositional Pt(1 1 1)cluster sur-faces has been investigated by the first-principles DFT-GGA calculations with the cluster model. The calculated results show that the adsorption energies of the adsorbed species (CO,H 2 O) change with the site of Cu.Especially,it was found that the adsorption on the surface of Pt(1 1 1) cluster with transpositional Cu in the center of surface has best stability in comparison with that on the surface of cluster with transpositional Cu in other sites.But the adsorption on the surface of Pt(1 1 1)cluster with transpositional Cu in the center of subsurface (which has best stability) has most instability.The study of adsorption with CO shows that hcp site is the most stable ad-sorption site,the same with that on pure Pt.关键词
密度泛函理论/簇模型/吸附/Pt/Cu 合金Key words
DFT/cluster model/adsorption/Pt/Cu alloy分类
化学化工引用本文复制引用
王晨,吕永康..Pt∕Cu簇合金表面上H2O与CO吸附的DFT理论研究[J].太原理工大学学报,2016,47(6):692-695,4.基金项目
国家自然科学基金资助项目(21406154) （21406154）
太原理工大学校青年基金项目(2012L041) （2012L041）
