化学
化学物理
水的自电离
分子
曲面(拓扑)
势能面
解吸
物理化学
扫描隧道显微镜
光化学
作者
Cristina Díaz,E. Pijper,Roar A. Olsen,Heriberto Fabio Busnengo,Daniel J. Auerbach,Geert-Jan Kroes
出处
期刊:Science
[American Association for the Advancement of Science (AAAS)]
日期:2009-11-06
卷期号:326 (5954): 832-834
被引量:260
标识
DOI:10.1126/science.1178722
摘要
Methods for accurately computing the interaction of molecules with metal surfaces are critical to understanding and thereby improving heterogeneous catalysis. We introduce an implementation of the specific reaction parameter (SRP) approach to density functional theory (DFT) that carries the method forward from a semiquantitative to a quantitative description of the molecule-surface interaction. Dynamics calculations on reactive scattering of hydrogen from the copper (111) surface using an SRP-DFT potential energy surface reproduce data on the dissociative adsorption probability as a function of incidence energy and reactant state and data on rotationally inelastic scattering with chemical accuracy (within ~4.2 kilojoules per mole).
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