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：

新加坡国家研究基金会; 中国国家自然科学基金; 中国博士后科学基金;

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

共 50 条

[1] The electric field as a novel switch for uptake/release of hydrogen for storage in nitrogen doped graphene [J].

Ao, Z. M. ;

Hernandez-Nieves, A. D. ;

Peeters, F. M. ;

Li, S. .

PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2012, 14 (04) :1463-1467

[2] Analysis of Porphyrines as Catalysts for Electrochemical Reduction of O2 and Oxidation of H2O [J].

Baran, Jakub D. ;

Gronbeck, Henrik ;

Hellman, Anders .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 2014, 136 (04) :1320-1326

[3] Density functional studies of functionalized graphitic materials with late transition metals for oxygen reduction reactions [J].

Calle-Vallejo, Federico ;

Ignacio Martinez, Jose ;

Rossmeisl, Jan .

PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2011, 13 (34) :15639-15643

[4] Unraveling Oxygen Reduction Reaction Mechanisms on Carbon-Supported Fe-Phthalocyanine and Co-Phthalocyanine Catalysts in Alkaline Solutions [J].

Chen, Rongrong ;

Li, Haixia ;

Chu, Deryn ;

Wang, Guofeng .

JOURNAL OF PHYSICAL CHEMISTRY C, 2009, 113 (48) :20689-20697

[5] DFT Study of Polyaniline and Metal Composites as Nonprecious Metal Catalysts for Oxygen Reduction in Fuel Cells [J].

Chen, Xin ;

Sun, Shaorui ;

Wang, Xiayan ;

Li, Fan ;

Xia, Dingguo .

JOURNAL OF PHYSICAL CHEMISTRY C, 2012, 116 (43) :22737-22742

[6] Active and stable carbon nanotube/nanoparticle composite electrocatalyst for oxygen reduction [J].

Chung, Hoon T. ;

Won, Jong H. ;

Zelenay, Piotr .

NATURE COMMUNICATIONS, 2013, 4

[7] Two-Dimensional Metal-Organic Surfaces for Efficient Hydrogen Evolution from Water [J].

Clough, Andrew J. ;

Yoo, Joseph W. ;

Mecklenburg, Matthew H. ;

Marinescu, Smaranda C. .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 2015, 137 (01) :118-121

[8] A cytochrome c oxidase model catalyzes oxygen to water reduction under rate-limiting electron flux [J].

Collman, James P. ;

Devaraj, Neal K. ;

Decreau, Richard A. ;

Yang, Ying ;

Yan, Yi-Long ;

Ebina, Wataru ;

Eberspacher, Todd A. ;

Chidsey, Christopher E. D. .

SCIENCE, 2007, 315 (5818) :1565-1568

[9] The conductor-like screening model for polymers and surfaces [J].

Delley, B .

MOLECULAR SIMULATION, 2006, 32 (02) :117-123

[10] AN ALL-ELECTRON NUMERICAL-METHOD FOR SOLVING THE LOCAL DENSITY FUNCTIONAL FOR POLYATOMIC-MOLECULES [J].

DELLEY, B .

JOURNAL OF CHEMICAL PHYSICS, 1990, 92 (01) :508-517

← 1 2 3 4 5 →