Density Functional Theory Study of the Oxygen Reduction Reaction on a Cobalt-Polypyrrole Composite Catalyst

被引：33

作者：

Chen, Xin ^{[1
]}

Li, Fan ^{[1
]}

Wang, Xiayan ^{[1
]}

Sun, Shaorui ^{[1
]}

Xia, Dingguo ^{[2
]}

机构：

[1] Beijing Univ Technol, Coll Environm & Energy Engn, Beijing 100124, Peoples R China

[2] Peking Univ, Coll Engn, Beijing 100871, Peoples R China

来源：

JOURNAL OF PHYSICAL CHEMISTRY C | 2012年 / 116卷 / 23期

基金：

中国国家自然科学基金;

关键词：

FUEL-CELL; ADSORPTION; PLATINUM; ENERGY; ELECTRODES; SURFACES; VEHICLES; CATHODE; SITE; H2O2;

D O I：

10.1021/jp300638e

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：

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.

引用

页码：12553 / 12558

页数：6

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