Oxygen reduction reaction on M-S4 embedded graphene: A density functional theory study

被引：13

作者：

Zhang, Peng ^{[1
,2
,3
]}

Hou, Xiuli ^{[1
,2
]}

Mi, Jianli ^{[1
,2
]}

Liu, Lei ^{[1
,2
]}

Dong, Mingdong ^{[3
]}

机构：

[1] Jiangsu Univ, Inst Adv Mat, Zhenjiang 212013, Peoples R China

[2] Jiangsu Univ, Sch Mat Sci & Engn, Zhenjiang 212013, Peoples R China

[3] Aarhus Univ, Ctr DNA Nanotechnol CDNA, Interdisciplinary Nanosci Ctr iNANO, DK-8000 Aarhus, Denmark

来源：

CHEMICAL PHYSICS LETTERS | 2015年 / 641卷

基金：

中国博士后科学基金; 新加坡国家研究基金会; 中国国家自然科学基金;

关键词：

NITROGEN-DOPED GRAPHENE; TRANSITION-METALS; ORGANIC-MOLECULES; CARBON; ELECTROCATALYSTS; CATALYSTS; HYDROGEN; POLYANILINE; ADSORPTION; OXIDATION;

D O I：

10.1016/j.cplett.2015.10.067

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：

Based on density functional theory, M-S-4 structure embedded graphene (MS4/C, where M = Fe, Co and Ni) as a novel catalyst for ORR has been studied. It is found that the ORR activity of MS4/C catalyst depends on the selection of central metal atom. The adsorption energies of ORR intermediates on CoS4/C are smaller than those on FeS4/C, but are larger than those on NiS4/C. Due to the optimal adsorption strength, the free energy change of the rate-determining step involved in ORR is more favorable for CoS4/C compared with FeS4/C and NiS4/C, suggesting that CoS4/C has a better catalytic activity. (C) 2015 Elsevier B.V. All rights reserved.

引用

页码：112 / 116

页数：5

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