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

ABSTRACT: 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)-doped defect-type hexagonal boron nitride (h-BN) SACs TM@B_-1N (B vacancy) and TM@BN_-1 (N vacancy) in both CO₂RR and the hydrogen evolution reaction (HER). Integrated crystal orbital Hamiltonian population (ICOHP) analysis reveals that these catalysts weaken the sp orbital hybridization of CO₂, which promotes the formation of radical-state intermediates and significantly reduces the energy barrier for the hydrogenation reaction. Therefore, these theore

SUBMITTER: Yu X 

PROVIDER: S-EPMC12029760 | biostudies-literature | 2025 Apr

REPOSITORIES: biostudies-literature