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

Xuejing Yang; Xuejian Xu; Xiuli Hou; Peng Zhang; Jianli Mi; Beibei Xiao; Jun Huang; Catherine Stampfl

Catalysis Communications (Jan 2021)

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

Xuejing Yang,
Xuejian Xu,
Xiuli Hou,
Peng Zhang,
Jianli Mi,
Beibei Xiao,
Jun Huang,
Catherine Stampfl

Affiliations

Xuejing Yang: Institute for Advanced Materials, School of Materials Science and Engineering, Jiangsu University, Zhenjiang 212013, China
Xuejian Xu: Institute for Advanced Materials, School of Materials Science and Engineering, Jiangsu University, Zhenjiang 212013, China
Xiuli Hou: Institute for Advanced Materials, School of Materials Science and Engineering, Jiangsu University, Zhenjiang 212013, China; Corresponding authors.
Peng Zhang: Institute for Advanced Materials, School of Materials Science and Engineering, Jiangsu University, Zhenjiang 212013, China; Laboratory for Catalysis Engineering, School of Chemical and Biomolecular Engineering, Sydney Nano Institute, The University of Sydney, New South Wales 2006, Australia; School of Physics, Sydney Nano Institute, The University of Sydney, Sydney, New South Wales 2006, Australia
Jianli Mi: Institute for Advanced Materials, School of Materials Science and Engineering, Jiangsu University, Zhenjiang 212013, China
Beibei Xiao: School of Energy and Power Engineering, Jiangsu University of Science and Technology, Zhenjiang 212003, China
Jun Huang: Laboratory for Catalysis Engineering, School of Chemical and Biomolecular Engineering, Sydney Nano Institute, The University of Sydney, New South Wales 2006, Australia; Corresponding authors.
Catherine Stampfl: School of Physics, Sydney Nano Institute, The University of Sydney, Sydney, New South Wales 2006, Australia; Corresponding authors.

Journal volume & issue: Vol. 149
p. 106212

Abstract

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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.

Published in Catalysis Communications

ISSN: 1566-7367 (Print); 1873-3905 (Online)
Publisher: Elsevier
Country of publisher: Netherlands
LCC subjects: Science: Chemistry
Website: https://www.journals.elsevier.com/catalysis-communications

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