1. Enhancement of the hydrogen evolution reaction of MA2Z4 monolayer family by vacancy and bimetallic doping: First-principles calculations.
- Author
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Wei, Feng, Jia, Baonan, Gao, Jingming, Zhao, Jiaxiang, Yang, Fengrui, Chen, Feng, Yuan, Yazhao, Zhang, Chunling, Hao, Jinbo, and Lu, Pengfei
- Subjects
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HYDROGEN evolution reactions , *ELECTROCATALYSTS , *RENEWABLE energy sources , *GIBBS' free energy , *MONOMOLECULAR films , *HYDROGEN production , *CATALYTIC activity , *ENERGY bands - Abstract
Hydrogen as a sustainable and clean energy source has been widely noticed, but it is urgent to find an efficient and stable electrocatalyst to increase its hydrogen production. For the catalytic performance of electrocatalysts, defects, doping, and stress are usually selected to enhance the catalytic performance, on the basis of which in this paper, MSi 2 N 4 (M = Mo, W) system containing vacancies and bimetallic doping was constructed and analyzed for its HER performance. The results show that the formation energy of all structures is stable and Ni doping can significantly improve the stability according to formation energy of the structures with vacancy. Both ipsilateral doping and contralateral doping can significantly improve the Gibbs free energy of MA 2 Z 4 materials, especially the MoSi 2 N 4 doped with double Co. In particular, the values of Gibbs free energy of C-Ni-V N @MoSi 2 N 4 -N in and C-Co-V N @WSi 2 N 4 -N in are −0.027 eV and 0.041 eV, significantly better than the performance of the recognized electrocatalyst Pt, which has a free energy of only 0.09 eV. After doped with transition metallic atoms, the energy bands of all materials present semiconductor property. Our work provides a novel method for the regulation of MA 2 Z 4 family materials and a theoretical strategy for designing efficient HER electrocatalysts. • Screening of bimetal-doped MA 2 Z 4 with defective structures for HER catalytic activity. • The HER performance of the ipsilateral doping is better than that of the contralateral doping. • The vacancies can significantly improve the formation energy of Ni doped materials. • The MoSi 2 N 4 defect structure doped with double Co has a near-zero ΔG H. [ABSTRACT FROM AUTHOR]
- Published
- 2024
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