First-Principles Study on the CO<sub>2</sub> Reduction Reaction (CO<sub>2</sub>RR) Performance of h-BN-Based Single-Atom Catalysts Modified with Transition Metals

First-Principles Study on the CO<sub>2</sub> Reduction Reaction (CO<sub>2</sub>RR) 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 CO<sub>2</sub>RR. In this study, we systematically explore, using density functional theory (DFT), the performance of transition metal (TM = Mn, Fe, Co,...

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Bibliographic Details
Main Authors: Xiansheng Yu, Can Zhao, Qiaoyue Chen, Lai Wei, Xucai Zhao, Lili Zhang, Liqian Wu, Yineng Huang
Format: Article
Language:English
Published: MDPI AG 2025-04-01
Series:Nanomaterials
Subjects:
first principles
h-BN
SACs
HER
CO<sub>2</sub>RR
Online Access:https://www.mdpi.com/2079-4991/15/8/628
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