Dehydrogenation of methoxy adsorbed on Pt(111) and Cr(110): The stabilizing effect of the more electropositive surface

被引：3

作者：

Anderson, AB ^{[1
]}

Shiller, P ^{[1
]}

机构：

[1] DELPHI PACKARD ELECT SYST,WARREN,OH 44486

来源：

SURFACE SCIENCE | 1996年 / 345卷 / 03期

关键词：

alcohols; chromium; platinum; semi-empirical models and model calculations; surface chemical reaction;

D O I：

10.1016/0039-6028(95)00901-9

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

A molecular orbital study has been made of the first dehydrogenation step for methoxy adsorbed on Pt(111) and Cr(110) surfaces. The higher activation energy for this reaction on the Cr surface can be rationalized in terms of the higher charge transfer stabilization of CH3O(ads) on this surface compared to the Pt surface. That is, the more electropositive Cr surface is a stronger charge donor. However, it is found that in general the covalent components to the binding energies, the lone-pair donations from CH3O(ads) lone pairs to the surfaces, are also sensitive to the metal band position. Changes in these interactions influence the activation barriers.

引用

页码：274 / 280

页数：7

共 9 条

[1] TOWARD A BETTER UNDERSTANDING OF THE ATOM SUPERPOSITION AND ELECTRON DELOCALIZATION MOLECULAR-ORBITAL THEORY AND A SYSTEMATIC TEST - DIATOMIC OXIDES OF THE 1ST TRANSITION-METAL SERIES, BONDING AND TRENDS [J].