Effects of vacancy and step on dissociative dynamics of H2 on Pd (111) surfaces

被引：4
|
作者：
Huang, X. [1 ]
Yan, X. H. [1 ]
Xiao, Y. [1 ]
机构：
[1] Nanjing Univ Aeronaut & Astronaut, Coll Sci, Nanjing 210016, Jiangsu, Peoples R China
来源：
CHEMICAL PHYSICS LETTERS | 2012年 / 531卷
基金：
中国国家自然科学基金; 中国博士后科学基金;
关键词：
CLASSICAL DYNAMICS; METAL-SURFACES; 6-DIMENSIONAL QUANTUM; PD(111) SURFACE; MOLECULAR-BEAM; CHEMISORPTION; ADSORPTION; ENERGY; REFLECTION; SCATTERING;
D O I：
10.1016/j.cplett.2012.02.015
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：
Based on our recently developed reactive force field, we studied dissociative dynamics of H-2 molecule on Pd (111) surface with vacancy and step. The results show that vacancy results in a little higher probability than perfect surface. Further analysis shows that vacancy can hinder the diffusion of H-2 molecule in the dissociation dynamics. Moreover, it is found that the probability of step is higher than that of perfect surface but it is insensitive to the height of step. The roles played by the direct dissociation at high energy and bond counting mechanism at low energy are discussed. (C) 2012 Elsevier B. V. All rights reserved.
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页码：143 / 148
页数：6
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