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)...

Täydet tiedot

Bibliografiset tiedot

Päätekijät:	Xiansheng Yu, Can Zhao, Qiaoyue Chen, Lai Wei, Xucai Zhao, Lili Zhang, Liqian Wu, Yineng Huang
Aineistotyyppi:	Artigo
Kieli:	Inglês
Julkaistu:	MDPI AG 2025-04-01
Sarja:	Nanomaterials
Aiheet:	first principles h-BN SACs HER CO<sub>2</sub>RR
Linkit:	https://www.mdpi.com/2079-4991/15/8/628
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