Transition metal-doped tetra-MoN2 monolayers as an electrochemical catalyst for CO2 reduction: A density functional theory study

被引：6

作者：

Yang, Xuejing ^{[1
]}

Xu, Xuejian ^{[1
]}

Hou, Xiuli ^{[1
]}

Zhang, Peng ^{[1
,2
,3
]}

Mi, Jianli ^{[1
]}

Xiao, Beibei ^{[4
]}

Huang, Jun ^{[2
]}

Stampfl, Catherine ^{[3
]}

机构：

[1] Jiangsu Univ, Sch Mat Sci & Engn, Inst Adv Mat, Zhenjiang 212013, Jiangsu, Peoples R China

[2] Univ Sydney, Sch Chem & Biomol Engn, Sydney Nano Inst, Lab Catalysis Engn, Sydney, NSW 2006, Australia

[3] Univ Sydney, Sch Phys, Sydney Nano Inst, Sydney, NSW 2006, Australia

[4] Jiangsu Univ Sci & Technol, Sch Energy & Power Engn, Zhenjiang 212003, Jiangsu, Peoples R China

来源：

CATALYSIS COMMUNICATIONS | 2021年 / 149卷

基金：

中国博士后科学基金; 澳大利亚研究理事会; 中国国家自然科学基金;

关键词：

CO2; reduction; Molybdenum nitride; Density functional theory; Electrocatalysis; MOLYBDENUM NITRIDE; MOS2; HYDROGENATION; MECHANISMS; ADSORPTION; SURFACE; WATER;

D O I：

10.1016/j.catcom.2020.106212

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：

The electrochemical reduction of CO2 on transition metal-doped Tetra-MoN2 monolayers (M/Tetra-MoN2, M = Fe, Co, Ni, Cu, Rh, Pd or Pt) has been studied based on density functional theory. It was found that the doped transition metal atom in M/Tetra-MoN2 plays an important role in the catalytic activity and reaction mechanism of CO2 reduction. Cu/Tetra-MoN2 and Pd/Tetra-MoN2 exhibited high catalytic activity, excellent methanol selectivity, and a suppressive effect for the hydrogen evolution reaction. This study not only helps to understand the mechanism of CO2 reduction, but also provides a beneficial guidance for the rational design of electrocatalysts for CO2 reduction.

引用

页数：5

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