QUANTUM CHEMICAL STUDY OF OXYGEN-ADSORPTION ON GRAPHITE .1. MOLECULAR-ORBITAL STUDY OF ADSORPTION AND MIGRATION OF MOLECULAR-OXYGEN ON GRAPHITE

被引：23

作者：

BERAN, S

DUBSKY, J

SLANINA, Z

机构：

[1] The J. Heyrovský Institute of Physical Chemistry and Electrochemistry, Czechoslovak Academy of Sciences, 12138 Prague 2

来源：

SURFACE SCIENCE | 1979年 / 79卷 / 01期

关键词：

D O I：

10.1016/0039-6028(79)90024-4

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：

Possible stable Van der Waals complexes of molecular oxygen on the surface of graphite modelled by 16 C and 10 H atoms were investigated by the method based on the Buckingham potential. The CNDO/2 calculations of potential curves of chemisorption of oxygen molecule on graphite were used to determine the adsorption heat on different surface sites. The migration of molecular oxygen on the surface of graphite was examined by means of energy contour maps. Also, the influence of preadsorbed oxygen on the chemisorption of the oxygen molecule was studied. © 1979.

引用

页码：39 / 52

页数：14

共 15 条

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