DFT Study of Polyaniline and Metal Composites as Nonprecious Metal Catalysts for Oxygen Reduction in Fuel Cells

被引：39

作者：

Chen, Xin ^{[1
]}

Sun, Shaorui ^{[1
]}

Wang, Xiayan ^{[1
]}

Li, Fan ^{[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 / 43期

基金：

中国国家自然科学基金;

关键词：

DENSITY-FUNCTIONAL THEORY; CARBON; POLYMER; CATHODE; PERFORMANCE; COMPLEXES; COBALT; METALLOPORPHYRINS; ELECTROCATALYSTS; DISSOCIATION;

D O I：

10.1021/jp307055j

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 on the oxygen reduction mechanism catalyzed by metal polyaniline is investigated in detail by means of density functional theory. In the oxygen reduction process, we find that -OH, not H2O2, is the reaction intermediate. The catalytic activities for the studied models decrease in the sequence CoFe-PANI > Fe-PANI (FeFe-PANI) > Co-PANI. This is due to a synergistic effect between heterogeneous metal atoms in CoFe-PANI, which facilitates additional electron donation from the active sites to the adsorbed oxygen reduction intermediates. The doping with cobalt may also decrease the HOMO-LUMO gap in CoFe-PANI, making it more active.

引用

页码：22737 / 22742

页数：6

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