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
收藏
页码：112 / 116
页数：5
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