Density Functional Theory Study of the Oxygen Reduction Reaction on a Cobalt鈥揚olypyrrole Composite Catalyst

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• 作者：Xin Chen ; Fan Li ; Xiayan Wang ; Shaorui Sun ; Dingguo Xia
• 刊名：The Journal of Physical Chemistry C
• 出版年：2012
• 出版时间：June 14, 2012
• 年：2012
• 卷：116
• 期：23
• 页码：12553-12558
• 全文大小：329K
• 年卷期：v.116,no.23(June 14, 2012)
• ISSN：1932-7455

文摘

A theoretical study of the oxygen reduction mechanism catalyzed by cobalt鈥損olypyrrole is investigated in detail by means of density functional theory method using the BLYP/DZP basis set. The calculations suggest that the cobalt鈥損olypyrrole has a platinum-like catalytic behavior based on the adsorption energetics of the reaction intermediates. The di-cobalt鈥損olypyrrole catalyst exhibits a higher catalytic activity than that of mono-cobalt鈥損olypyrrole, due to the fact that the PPy chains in di-cobalt鈥損olypyrrole have a regular structure.