Hydrogen diffusion on (100), (111), (110) and (211) gold faces

被引：0
|
作者：
Dokhlikova, Nadezhda V. [1 ]
Grishin, Maxim V. [1 ]
Doronin, Sergey V. [1 ]
机构：
[1] NN Semenov Fed Res Ctr Chem Phys RAS, Dept Kinet & Catalysis, Kosygina St 4, Moscow 119991, Russia
来源：
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY | 2024年 / 124卷 / 01期
基金：
俄罗斯科学基金会;
关键词：
ELECTRONIC-STRUCTURE; SUBSURFACE HYDROGEN; SURFACE; TRANSITION; NANOPARTICLES; DISSOCIATION; ADSORPTION; OXIDATION; CATALYSTS; POINTS;
D O I：
10.1002/qua.27242
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：
Calculations showed that hydrogen adsorption into subsurface sites is most likely to occur on Au (110) and (211) faces. The presence of low-coordinated Au atoms on significantly reduces the barrier of subsurface adsorption of H. The barriers of H surface diffusion increase in the following Au series: (110) < (111) < (100) < (211). An analysis of the dependence of the surface diffusion barriers on the electronic structure of gold atoms on the respective faces revealed a U-shaped dependence of the centers of the s- and d-bands. This dependence is the result of the filling of the s- and d-bands on different faces of the gold. The results obtained suggest that it is possible to use band centers to determine surface diffusion barriers.
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页数：8
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