Density Functional Theory Study of the Oxygen Reduction Reaction Mechanism on Graphene Doped with Nitrogen and a Transition Metal

被引：19

作者：

Vinogradov, Kirill Yurievich ^{[1
]}

Bulanova, Anzhela Vladimirovna ^{[1
]}

Shafigulin, Roman Vladimirovich ^{[1
]}

Tokranova, Elena Olegovna ^{[1
]}

Mebel, Alexander Moiseevich ^{[1
,3
]}

Zhu, Hong ^{[2
]}

机构：

[1] Samara Univ, Samara 443086, Russia

[2] Beijing Univ Chem Technol, Coll Chem, Inst Modern Catalysis, Dept Organ Chem,State Key Lab Chem Resource Engn, Beijing 100029, Peoples R China

[3] Florida Int Univ, Dept Chem & Biochem, Miami, FL 33199 USA

来源：

ACS OMEGA | 2022年 / 7卷 / 08期

基金：

俄罗斯基础研究基金会;

关键词：

CARBON-BLACK; CATALYSTS; CO; ELECTROCATALYSTS; O-2; ORR; FE; ELECTROLYTE; DFT; NI;

D O I：

10.1021/acsomega.1c06768

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

The active centers of carbon nonplatinum catalysts doped with cobalt, iron, nickel, and copper have been simulated by quantum-chemical density functional theory methods. The thermodynamics of the electrochemical oxygen reduction reaction (ORR) on model catalysts has been determined. It was found that among the studied catalysts, graphene doped with cobalt and iron showed the best properties. A two-state reactivity effect has been found on a cobalt-containing catalyst, and a more detailed reaction mechanism has been proposed, including the stages of charging by an extra electron and association with water. The proposed mechanism explains several effects that have arisen during the modeling in relation to the classical mechanism.

引用

页码：7066 / 7073

页数：8

共 44 条

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