Journal
JOURNAL OF PHYSICAL CHEMISTRY C
Volume 116, Issue 23, Pages 12553-12558Publisher
AMER CHEMICAL SOC
DOI: 10.1021/jp300638e
Keywords
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Funding
- Fundamental Science Research Foundation of Beijing University of Technology [X4005012201101]
- major program of Beijing Municipal Natural Science Foundation [20110001]
- National Natural Science Foundation of China [11179001]
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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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