Theoretical Advances in MBenes for Hydrogen Evolution Electrocatalysis

Yanwei Wang, Qi Jia, Ge Gao, Ying Zhang, Lei Zhang, Shun Lu () and Ling Fang ()
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Yanwei Wang: School of Chemical Engineering, Xuzhou College of Industrial Technology, Xuzhou 221140, China
Qi Jia: Xinjiang Career Technical College, Kuytun 833200, China
Ge Gao: School of Chemical Engineering, Xuzhou College of Industrial Technology, Xuzhou 221140, China
Ying Zhang: School of Chemical Engineering, Xuzhou College of Industrial Technology, Xuzhou 221140, China
Lei Zhang: School of Chemical Engineering, Xuzhou College of Industrial Technology, Xuzhou 221140, China
Shun Lu: Chongqing Institute of Green and Intelligent Technology, Chinese Academy of Sciences, No. 266, Fangzheng Avenue, Beibei District, Chongqing 400714, China
Ling Fang: Chongqing Institute of Green and Intelligent Technology, Chinese Academy of Sciences, No. 266, Fangzheng Avenue, Beibei District, Chongqing 400714, China

Energies, 2024, vol. 17, issue 21, 1-17

Abstract: Two-dimensional transition metal borides (MBenes) have emerged as promising electrocatalysts for hydrogen evolution reactions (HERs), attracting significant research interest due to theoretical computations that enhance the understanding and optimization of their performance. This review begins with a comprehensive summary of HER mechanisms, followed by an in-depth examination of the geometric and electronic properties of MBenes. Subsequently, this review explores MBene-based electrocatalysts for HERs, employing free-energy diagrams and an electronic structure analysis to assess both the intrinsic catalytic activity of MBenes and the theoretical performance of single-atom modified MBenes. Finally, the prospects and challenges associated with MBenes are discussed, providing valuable insights to guide future research in this area. Overall, this topic holds significant relevance for researchers in the HER field, and this review aims to deliver theoretical insights for the optimal design of advanced MBene electrocatalysts.

Keywords: 2D MBenes; hydrogen evolution reaction; density functional theory (search for similar items in EconPapers)
JEL-codes: Q Q0 Q4 Q40 Q41 Q42 Q43 Q47 Q48 Q49 (search for similar items in EconPapers)
Date: 2024
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