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QUANTUM CHEMICAL STUDY OF OXYGEN-ADSORPTION ON GRAPHITE .2. MOLECULAR-ORBITAL STUDY OF DISSOCIATION OF MOLECULAR-OXYGEN ON GRAPHITE

被引：13
作者：
DUBSKY, J
BERAN, S
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)90025-6
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：
The potential energy curves of dissociation of molecular oxygen chemisorbed in four important sites of a graphitic cycle have been investigated by the CNDO/2 method. It is shown that the calculated potential energy curve exhibits in all examined cases an energy barrier. Similarly, dissociation of an oxygen molecule chemisorbed on a surface of graphite interacting with another chemisorbed oxygen atom or molecule has been examined. On the ground of these data the probability of formation of atomic oxygen in dependence on the surface coverage is being discussed. © 1979.
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页码：53 / 62
页数：10
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