First-principles molecular dynamics simulation of O2 reduction on nitrogen-doped carbon

被引：162

作者：

Okamoto, Yasuharu ^{[1
,2
]}

机构：

[1] NEC Corp Ltd, Nanoelect Res Labs, Tsukuba, Ibaraki 3058501, Japan

[2] Univ Tokyo, Inst Solid State Phys, Chiba 2778581, Japan

来源：

APPLIED SURFACE SCIENCE | 2009年 / 256卷 / 01期

关键词：

First-principles; Density-functional theory; Ab initio; Oxygen reduction; Fuel cell; Cathode; Carbon; Nitrogen; FUEL-CELLS; GRAPHITE; SURFACES; PSEUDOPOTENTIALS; CATALYSTS; PT(111); PROTON; WATER;

D O I：

10.1016/j.apsusc.2009.08.027

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：

Density-functional calculations were performed to examine oxygen reduction reactions (ORRs) on N-doped graphene sheets. We found that O-2 adsorption becomes energetically favorable as the number of N around a C=C bond increases. Pathways for both 4e and 2e reductions were identified. The possibility of O poisoning was suggested after calculating the reversible potential of each reduction step. (C) 2009 Elsevier B.V. All rights reserved.

引用

页码：335 / 341

页数：7

共 26 条

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