First-Principles Study on the CO₂ Reduction Reaction (CO₂RR) Performance of h-BN-Based Single-Atom Catalysts Modified with Transition Metals

The reasonable design of low-cost, high-activity single-atom catalysts (SACs) is crucial for achieving highly efficient electrochemical CO₂RR. In this study, we systematically explore, using density functional theory (DFT), the performance of transition metal (TM = Mn, Fe, Co, Ni, Cu, Zn)...

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Auteurs principaux:	Xiansheng Yu, Can Zhao, Qiaoyue Chen, Lai Wei, Xucai Zhao, Lili Zhang, Liqian Wu, Yineng Huang
Format:	Artigo
Langue:	Inglês
Publié:	MDPI AG 2025-04-01
Collection:	Nanomaterials
Sujets:	first principles h-BN SACs HER CO<sub>2</sub>RR
Accès en ligne:	https://www.mdpi.com/2079-4991/15/8/628
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