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.

引用

页数：8

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