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摘要:
A theoretical study of the oxygen reduction mechanism catalyzed by cobalt-polypyrrole is investigated in detail by means of density functional theory method using the BLYP/DZP basis set. The calculations suggest that the cobalt-polypyrrole has a platinum-like catalytic behavior based on the adsorption energetics of the reaction intermediates. The dicobalt polypyrrole catalyst exhibits a higher catalytic activity than that of mono-cobalt-polypyrrole, due to the fact that the PPy chains in di-cobalt-polypyrrole have a regular structure.
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来源 :
JOURNAL OF PHYSICAL CHEMISTRY C
ISSN: 1932-7447
年份: 2012
期: 23
卷: 116
页码: 12553-12558
3 . 7 0 0
JCR@2022
ESI学科: PHYSICS;
JCR分区:1
中科院分区:2