The reaction pathways of the oxygen reduction reaction on IrN4 doped divacancy graphene: A theoretical study

Shize Liu; Lin Cheng; Kai Li; Ying Wang; Yuewen Yang; Zhijian Wu

doi:10.1016/j.jmgm.2018.01.013

The reaction pathways of the oxygen reduction reaction on IrN₄ doped divacancy graphene: A theoretical study

J Mol Graph Model. 2018 Mar:80:293-298. doi: 10.1016/j.jmgm.2018.01.013. Epub 2018 Jan 31.

Authors

Shize Liu¹, Lin Cheng², Kai Li³, Ying Wang³, Yuewen Yang³, Zhijian Wu⁴

Affiliations

¹ College of Chemical Engineering, Inner Mongolia University of Technology, Inner Mongolia Key Laboratory of Theoretical and Computational Chemistry Simulation, Hohhot 010051, PR China; State Key Laboratory of Rare Earth Resource Utilization, Changchun Institute of Applied Chemistry, Chinese Academy of Sciences, Changchun 130022, PR China.
² College of Chemical Engineering, Inner Mongolia University of Technology, Inner Mongolia Key Laboratory of Theoretical and Computational Chemistry Simulation, Hohhot 010051, PR China. Electronic address: lcheng1983@aliyun.com.
³ State Key Laboratory of Rare Earth Resource Utilization, Changchun Institute of Applied Chemistry, Chinese Academy of Sciences, Changchun 130022, PR China.
⁴ State Key Laboratory of Rare Earth Resource Utilization, Changchun Institute of Applied Chemistry, Chinese Academy of Sciences, Changchun 130022, PR China. Electronic address: zjwu@ciac.ac.cn.

PMID: 29414048
DOI: 10.1016/j.jmgm.2018.01.013

Abstract

The transition metal and nitrogen co-doped graphene as efficient electrocatalysts of oxygen reduction reaction (ORR) is promising to achieve large-scale applications of the full cells. In this work, we investigated the active sites and ORR mechanism on IrN₄ doped divacancy graphene (IrN₄-Gra) by using the density functional method. The active sites are identified as the IrN₄ moiety and its adjacent ten C atoms. ORR on IrN₄-Gra is a four-electron process. OOH hydrogenated into OH + OH is the kinetically most favorable pathway. The rate-determining step is OOH + H → OH + OH with energy barrier 1.01 eV. The predicted working potential is 0.41 V. Hence, IrN₄-Gra might be a promising ORR catalyst.

Keywords: Density functional method; IrN(4) doped graphene; Oxygen reduction reaction; Reaction mechanism.

Publication types

Research Support, Non-U.S. Gov't

MeSH terms

Adsorption
Catalysis
Catalytic Domain
Density Functional Theory
Graphite / chemistry*
Metals / chemistry*
Models, Molecular
Models, Theoretical*
Nitrogen / chemistry*
Oxidation-Reduction*
Oxygen / chemistry*

Substances

Metals
Graphite
Nitrogen
Oxygen