A Simple, Accurate Model for Alkyl Adsorption on Late Transition Metals

被引：11

作者：

Montemore, Matthew M. ^{[1
]}

Medlin, J. Will ^{[2
]}

机构：

[1] Univ Colorado, Dept Mech Engn, Boulder, CO 80309 USA

[2] Univ Colorado, Dept Chem & Biol Engn, Boulder, CO 80309 USA

来源：

JOURNAL OF PHYSICAL CHEMISTRY C | 2013年 / 117卷 / 06期

基金：

美国国家科学基金会;

关键词：

SURFACE; CHEMISORPTION; REACTIVITY; HYDROGEN; METHYL; OXYGEN; DEHYDROGENATION; DECOMPOSITION; HYDROCARBONS; STABILITY;

D O I：

10.1021/jp310533e

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 simple model that predicts the adsorption energy of an arbitrary alkyl in the high-symmetry sites of late transition metal fcc(111) and related surfaces is presented. The model makes predictions based on a few simple attributes of the adsorbate and surface, including the d-shell filling and the matrix coupling element, as well as the adsorption energy of methyl in the top sites. We use the model to screen surfaces for alkyl chain-growth properties and to explain trends in alkyl adsorption strength, site preference, and vibrational softening.

引用

页码：2835 / 2843

页数：9

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