文章基本信息

标题：Theoretical Study on the Adsorption and Decomposition of Methanol over the PtCrCu (111) Surface
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作者：Yiwei Wang ; Laicai Li ; Xiaoqin Zhang 等
期刊名称：International Journal of Hybrid Information Technology
印刷版ISSN：1738-9968
出版年度：2016
卷号：9
期号：9
页码：23-34
出版社：SERSC
摘要：The density functional theory (DFT) and self-consistent periodic calculation were used to investigate methanol adsorption on the PtCrCu (111) surface. The adsorption energies, equilibrium geometries and vibration frequencies of thirteen type’s methanol adsorption models on the PtCrCu (111) surface were predicted and the favorite adsorption model for methanol is the fcc-Pt2Cr. The strong anti-poisoning ability of the optimal adsorption model fcc-Pt2Cr has been found when the catalysts resistance to carbon monoxide (CO) was explored. Furthermore, after doping of Cr and Cu atoms in Pt-based catalysts energy band has been broadened and the original peak of the d-orbital for atom Pt which was close to the Fermi level disappears, these phenomena can explain why this new ternary alloy catalyst for the enhancement of electrocatalytic activity to some extent. The rate-determining step of possible decomposition pathway was investigated with transition state searching and the calculation results show that the activation barrier of O-H bond breaking with PtCrCu (111) ternary alloy catalyst is lower than that of O-H bond breaking without catalyzer in gas phase
关键词：Methanol; ternary alloy PtCrCu; DFT; electronic structure