Electrocatalytic activity of MoSi2N4monolayers decorated with single transition metal atoms: a computational study

Yi Wang; Guang Wang; Mengya Huang; Zijiang Luo; Jihong Wang; Zhao Ding; Xiang Guo; Xuefei Liu

doi:10.1088/1361-6528/acc409

Electrocatalytic activity of MoSi₂N₄monolayers decorated with single transition metal atoms: a computational study

Nanotechnology. 2023 Mar 28;34(24). doi: 10.1088/1361-6528/acc409.

Authors

Yi Wang^{1

2

3}, Guang Wang¹, Mengya Huang^{1

3}, Zijiang Luo⁴, Jihong Wang¹, Zhao Ding^{1

2

3}, Xiang Guo^{1

2

3}, Xuefei Liu⁵

Affiliations

¹ College of Big Data and Information Engineering, Guizhou University, Guiyang 550025, People's Republic of China.
² Power Semiconductor Device Reliability Research Center of the Ministry of Education, Guizhou University, Guiyang 550025, People's Republic of China.
³ Key Laboratory of Micro-Nano-Electronics of Guizhou Province, Guiyang 550025, People's Republic of China.
⁴ School of Information, Guizhou University of Finance and Economics, Guiyang 550025, People's Republic of China.
⁵ School of Physics and Electronic Science, Guizhou Normal University, Guiyang 550025, People's Republic of China.

PMID: 36917847
DOI: 10.1088/1361-6528/acc409

Abstract

Two-dimensional (2D) MoSi₂N₄is a newly created material that has superstability and ultrahigh carrier mobility. Besides, the hydrogen evolution reaction activity was proved excellent by doping transition metal (TM) atoms and introducing N vacancies. But, the oxygen reduction reaction (ORR) and oxygen evolution reaction (OER) of 2D MoSi₂N₄is unclear even. We have explored the electrocatalytic properties (OER/ORR) of MoSi₂N₄by introducing Si vacancies and attaching various TM atoms. The structure and optoelectronic characteristics of MoSi₂N₄have been researched in detail using density functional theory calculations. By analyzing the density of states, the free energy change diagram and contour maps of TM@V_Si-MoSiN, the results show that Co@V_Si-MoSiN has the lowest OER overpotential (0.53 V) among all samples. Additionally, the d-band center is used to explain the electrocatalytic origin of the OER and ORR of TM@V_Si-MoSiN. Our discoveries expand the 2D TM@V_Si-MoSiN applicability in the realm of catalysis.

Keywords: DFT; MoSi2N; electrocatalytic activity; transition metal.