Enhanced Catalytic Activity of Carbon Alloy Catalysts Codoped with Boron and Nitrogen for Oxygen Reduction Reaction

被引：62

作者：

Ikeda, Takashi ^{[1
]}

Boero, Mauro ^{[2
,3
]}

Huang, Sheng-Feng ^{[2
]}

Terakura, Kiyoyuki ^{[2
,4
]}

Oshima, Masaharu ^{[5
]}

Ozaki, Jun-ichi ^{[4
,6
]}

Miyata, Seizo ^{[4
]}

机构：

[1] Japan Atom Energy Agcy, Quantum Beam Sci Directorate, Synchrotron Radiat Res Unit, Mikazuki, Hyogo 6795148, Japan

[2] Japan Adv Inst Sci & Technol, Res Ctr Integrated Sci, Nomi, Ishikawa 9231292, Japan

[3] CNRS UdS, UMR 7504, Inst Phys & Chim Mat Strasbourg, F-67034 Strasbourg, France

[4] Tokyo Inst Technol, Grad Sch Sci & Engn, Dept Organ & Polymer Mat, Tokyo 1528552, Japan

[5] Univ Tokyo, Dept Appl Chem, Tokyo 1138656, Japan

[6] Gunma Univ, Grad Sch Engn, Dept Chem & Environm Engn, Gunma 3768515, Japan

来源：

JOURNAL OF PHYSICAL CHEMISTRY C | 2010年 / 114卷 / 19期

关键词：

MOLECULAR-DYNAMICS; MODEL;

D O I：

10.1021/jp100045e

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：

Carbon alloy catalysts (CACs) have been attracting a growing interest as potential Pt-free electrode catalysts for polymer electrolyte fuel cells. In this computational study, we inspect possible oxygen adsorption and reduction processes on various models for exposed edges of these catalysts via first-principles molecular dynamics. Our simulations suggest that the codoping of boron and nitrogen in CACs is a promising route to the further enhancement of their catalytic activity with respect to both stability and reactivity.

引用

页码：8933 / 8937

页数：5

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