Transition metal doped WSi2N4monolayer for water splitting electrocatalysts: a first-principles study

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

doi:10.1088/1361-648X/acf263

Transition metal doped WSi₂N₄monolayer for water splitting electrocatalysts: a first-principles study

J Phys Condens Matter. 2023 Sep 4;35(48). doi: 10.1088/1361-648X/acf263.

Authors

Mengya Huang^{1

2

3}, Yan Jiang^{1

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

5

2}, Xiang Guo^{1

5

2}, Xuefei Liu⁶, Yi Wang^{1

5

2}

Affiliations

¹ College of Big Data and Information Engineering, Guizhou University, Guiyang 550025, People's Republic of China.
² Key Laboratory of Micro-Nano-Electronics of Guizhou Province, Guiyang 550025, People's Republic of China.
³ College of Big Health, Guizhou Medical University, 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 Power Semiconductor Device Reliability Research Center of the Ministry of Education, Guizhou University, Guiyang 550025, People's Republic of China.
⁶ School of Physics and Electronic Science, Guizhou Normal University, Guiyang 550025, People's Republic of China.

PMID: 37665141
DOI: 10.1088/1361-648X/acf263

Abstract

High-performance water splitting electrocatalysts are urgently needed in the face of the environmental degradation and energy crisis. The first principles method was used in this study to systematically examine the electronic characteristics of transition metal (Sc, Ti, V, Cr, Mn, Fe, and Ru) doped WSi₂N₄(TM@WSi₂N₄) and its potential as oxygen evolution reaction (OER) catalysts. Our study shows that the doping of TM atoms significantly improves the catalytic performance of TM@WSi₂N₄, especially Fe@WSi₂N₄shows a low overpotential (η_OER= 470 mV). Interestingly, we found that integrated-crystal orbital Hamilton population and d-band center can be used as descriptors to explain the high catalytic activity of Fe@WSi₂N₄. Subsequently, Fe@WSi₂N₄exhibits the best hydrogen evolution reaction (HER) activity with a universal overpotential of 47 mV on N₁sites. According to our research, Fe@WSi₂N₄offers a promising substitute for precious metals as a catalyst for overall water splitting with low OER and HER overpotentials.

Keywords: WSi2N4; electrocatalyst; first principles method; transition metal.