Bond-selective energy redistribution in the chemisorption of CH3D and CD3H on Pt{110)-(1 x 2): A first-principles molecular dynamics study

被引：23

作者：

Sacchi, M. ^{[1
]}

Wales, D. J. ^{[1
]}

Jenkins, S. J. ^{[1
]}

机构：

[1] Univ Cambridge, Dept Chem, Cambridge CB2 1EW, England

来源：

COMPUTATIONAL AND THEORETICAL CHEMISTRY | 2012年 / 990卷

基金：

英国工程与自然科学研究理事会; 瑞士国家科学基金会;

关键词：

Dynamics; Methane; Chemisorption; Mode-specificity; Bond-specificity; Pt{110}; VIBRATIONALLY EXCITED METHANE; DISSOCIATIVE CHEMISORPTION; BIMOLECULAR REACTIONS; SURFACE REACTIVITY; STATE CONTROL; CH4; CHEMISTRY; EXCITATION; SIMULATION; 2-NU(3);

D O I：

10.1016/j.comptc.2011.11.048

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：

We have investigated the chemisorption of CH3D and CD3H on Pt(1 1 0)-(1 x 2) by performing first-principles molecular dynamics simulations of the recombinative desorption of CH3D (from adsorbed methyl and deuterium) and of CD3H (from adsorbed trideuteromethyl and hydrogen). Vibrational analysis of the symmetry adapted internal coordinates of the desorbing molecules shows that excitation of the single CD (C-H) bond in the parent molecule is strongly correlated with energy excess in the reaction coordinate. The results of the molecular dynamics simulations are consistent with observed mode- and bond-specific reactivity measurements for chemisorption of methane and its isotopomers on platinum and nickel surfaces. (C) 2011 Elsevier B.V. All rights reserved.

引用

页码：144 / 151

页数：8

共 51 条

[1] Pathways for dissociative methane chemisorption on Pt{110}-(1x2) [J].