Theoretical insight into the catalytic activities of oxygen reduction reaction on transition metal-N4 doped graphene

被引：23

作者：

Yin, Cong ^{[1
]}

Tang, Hao ^{[1
]}

Li, Kai ^{[2
]}

Yuan, Yuan ^{[3
]}

Wu, Zhijian ^{[2
]}

机构：

[1] Univ Elect Sci & Technol China, Sch Automat Engn, Chengdu 611731, Sichuan, Peoples R China

[2] Chinese Acad Sci, Changchun Inst Appl Chem, State Key Lab Rare Earth Resource Utilizat, Changchun 130022, Jilin, Peoples R China

[3] Changchun Univ Technol, Sch Basic Sci, Changchun 130012, Jilin, Peoples R China

来源：

NEW JOURNAL OF CHEMISTRY | 2018年 / 42卷 / 12期

基金：

中国国家自然科学基金;

关键词：

DENSITY-FUNCTIONAL THEORY; INITIO MOLECULAR-DYNAMICS; TOTAL-ENERGY CALCULATIONS; AUGMENTED-WAVE METHOD; FUEL-CELLS; REACTION-MECHANISM; EMBEDDED GRAPHENE; CARBON NANOFIBERS; FE/N/C-CATALYSTS; ALKALINE MEDIA;

D O I：

10.1039/c8nj01593g

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

In this study, the catalytic activities of oxygen reduction reaction (ORR) on a series of transition metal-N-4-graphene (M-N-4-C) composites, comprising 3d (Cr-Ni), 4d (Mo-Ag) and 5d (Os-Au) transition metals have been investigated by using the density functional theory. Our results indicated that the adsorption energy of oxygen atom is the key factor to describe the catalytic activity. For ORR, the highest activity was achieved at the oxygen adsorption energy of 2.25 eV. M-N-4-C (M = Co, Rh and Ir) composites with appropriate oxygen adsorption strength exhibited high ORR activity. In addition, the Co-N-4-C and Rh-N-4-C composites with the oxygen adsorption strength close to 2.78 eV are also predicted to have excellent performance for oxygen evolution reaction (OER).

引用

页码：9620 / 9625

页数：6

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