期刊
CATALYSIS COMMUNICATIONS
卷 149, 期 -, 页码 -出版社
ELSEVIER
DOI: 10.1016/j.catcom.2020.106212
关键词
CO2 reduction; Molybdenum nitride; Density functional theory; Electrocatalysis
资金
- National Natural Science Foundation of China [21403092]
- China Postdoctoral Science Foundation [2015T80506]
- Natural Science Fund for Colleges and Universities in Jiangsu Province [17KJB430008]
- International Postdoctoral Exchange Fellowship Program 2016
- Senior Intellectuals Fund of Jiangsu University [12JDG094, 13JDG032]
- Australian Research Council [DP150103842]
- University of Sydney Nano Institute Grand Challenge CO2 zero
The electrochemical reduction of CO2 on transition metal-doped Tetra-MoN2 monolayers was studied using density functional theory, showing that the doped transition metal atom plays a crucial role in the catalytic activity. Cu/Tetra-MoN2 and Pd/Tetra-MoN2 demonstrated high catalytic activity, methanol selectivity, and suppression of the hydrogen evolution reaction, providing valuable insights for the rational design of electrocatalysts for CO2 reduction.
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.
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