Molecular dynamics simulations based on reactive force-fields for surface chemical reactions

被引：7
|
作者：
Shen, X. J. [1 ,2 ]
Xiao, Y. [2 ]
Dong, W. [1 ]
Yan, X. H. [2 ]
Busnengo, H. F. [3 ,4 ]
机构：
[1] Ecole Normale Super Lyon, Chim Lab, CNRS, UMR 5182, F-69364 Lyon 07, France
[2] Nanjing Univ Aeronaut & Astronaut, Coll Sci, Nanjing 210016, Peoples R China
[3] Univ Nacl Rosario, CONICET UNR, Inst Fis Rosario, RA-2000 Rosario, Santa Fe, Argentina
[4] Univ Nacl Rosario, Fac Ciencias Exactas Ingn & Agrimensura, RA-2000 Rosario, Santa Fe, Argentina
来源：
COMPUTATIONAL AND THEORETICAL CHEMISTRY | 2012年 / 990卷
关键词：
Reactive force fields; Surface reaction dynamics; Dissociative adsorption; Hydrogen; Palladium; EMBEDDED-ATOM METHOD; POTENTIAL-ENERGY SURFACE; ELEY-RIDEAL; DISSOCIATIVE ADSORPTION; DIATOMIC-MOLECULES; H-ATOMS; HYDROGEN; QUANTUM; H-2; CHEMISORPTION;
D O I：
10.1016/j.comptc.2012.03.012
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 present here a short review on our recent works focusing on the development of reactive force fields to describe chemical reactions on transition metal surfaces. Some technical details concerning the parameterization are discussed in details in order to give some information not presented in our previous publications while it should be useful for those who want to develop reactive force fields in practice. (C) 2012 Elsevier B.V. All rights reserved.
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页码：152 / 158
页数：7
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