THEORETICAL STUDIES OF HYDROGEN MOLECULE ADSORPTION ON FLAT AND STEPPED PLATINUM SURFACES

被引：37

作者：

KOBAYASHI, H

YOSHIDA, S

KATO, H

FUKUI, K

TARAMA, K

机构：

[1] Department of Hydrocarbon Chemistry, Faculty of Engineering, Kyoto University, Kyoto

来源：

SURFACE SCIENCE | 1979年 / 79卷 / 01期

关键词：

D O I：

10.1016/0039-6028(79)90035-9

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：

Theoretical calculations have been applied to the adsorption of hydrogen molecule on flat and stepped platinum surfaces. The method of large unit cell is modified to deal with the stepped surface as well as the flat one. This method is free from the boundary effect which is inevitable in the cluster method. The results calculated for the d-band width and the highest occupied level are in good agreement with the experiments. For the dissociative adsorption, the bottom of the step site is the most favorable, and the result is attributed to the extra orbital interactions at this site. © 1979.

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页码：189 / 204

页数：16

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