High electrocatalytic activity of B2C2 monolayer for hydrogen evolution reaction

被引：0
作者：
Ji, Zhiheng [1 ,2 ]
Qureshi, Ali Hamza [3 ]
Chen, Anjie [3 ]
Yao, Xiaojing [1 ,2 ]
Zhang, Xiuyun [3 ]
机构：
[1] Hebei Normal Univ, Coll Phys, Shijiazhuang 050024, Peoples R China
[2] Hebei Normal Univ, Hebei Adv Thin Films Lab, Shijiazhuang 050024, Peoples R China
[3] Yangzhou Univ, Coll Phys Sci & Technol, Yangzhou 225002, Peoples R China
来源：
SURFACES AND INTERFACES | 2025年 / 70卷
关键词：
Hydrogen evolution reaction; two-dimensional materials; strain effect; first principles calculations; TRANSITION-METAL DICHALCOGENIDES; CATALYTIC-ACTIVITY; BIFUNCTIONAL ELECTROCATALYSTS; MOS2; GRAPHENE; MODULATION; NANOSHEETS; MXENES;
D O I：
10.1016/j.surfin.2025.106820
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
Two-dimensional (2D) materials have been considered as ideal catalysts for efficient hydrogen evolution reactions (HER) due to the merits of diversity and low cost. Here, we reveal that B2C2 monolayer is a stable 2D anisotropic metal with excellent HER performance by first principles calculations. Our results show that BB bridge site and C top site are two good HER sites with H adsorption Gibbs free energy of-0.09 eV and 0.19 eV, respectively. Moreover, the influence of biaxial and uniaxial strains on the HER performance of B2C2 monolayer are investigated. It is shown that the BB bridge site of B2C2 is a perfect site for HER under compressive strains. In addition, after a series of multi-hydrogen reaction calculations, B2C2 monolayer maintains good HER performance under different H adsorption concentration. Our research provides a promising material for the design of effective energy conversion electrocatalysts.
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页数：9
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