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

Xiansheng Yu,

Can Zhao,

Qiaoyue Chen

et al.

Nanomaterials, Journal Year: 2025, Volume and Issue: 15(8), P. 628 - 628

Published: April 20, 2025

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 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 in both CO2RR hydrogen evolution reaction (HER). Integrated crystal orbital Hamiltonian population (ICOHP) analysis reveals that these weaken sp hybridization CO2, which promotes formation radical-state intermediates significantly reduces energy barrier hydrogenation reaction. Therefore, theoretical calculations indicate Co@B−1N, Co@BN−1 systems demonstrate excellent CO2 chemical adsorption properties. pathway, Mn@B−1N exhibits lowest limiting potential (UL −0.524 V), its higher d-band center (−0.334 eV), aligns optimally with adsorbate orbitals, highlights catalytic activity. Notably, highest activity HER, while UL −0.217 V. Furthermore, comparative shows 16.4 times selectivity than HER. This study provides a framework designing bifunctional selective pathways. considerable conversion, demonstrates promising prospects production.

Language: Английский

Recent advances of tip effect in single-atom catalysts for boosting electrocatalytic reactions DOI
Le Li,

Donglei Yang,

Ying Li

et al.

Journal of Alloys and Compounds, Journal Year: 2025, Volume and Issue: unknown, P. 180125 - 180125

Published: March 1, 2025

Language: Английский

Citations

0
First-Principles Study on the CO2 Reduction Reaction (CO2RR) Performance of h-BN-Based Single-Atom Catalysts Modified with Transition Metals DOI Creative Commons

Xiansheng Yu,

Can Zhao,

Qiaoyue Chen

et al.

Nanomaterials, Journal Year: 2025, Volume and Issue: 15(8), P. 628 - 628

Published: April 20, 2025

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 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 in both CO2RR hydrogen evolution reaction (HER). Integrated crystal orbital Hamiltonian population (ICOHP) analysis reveals that these weaken sp hybridization CO2, which promotes formation radical-state intermediates significantly reduces energy barrier hydrogenation reaction. Therefore, theoretical calculations indicate Co@B−1N, Co@BN−1 systems demonstrate excellent CO2 chemical adsorption properties. pathway, Mn@B−1N exhibits lowest limiting potential (UL −0.524 V), its higher d-band center (−0.334 eV), aligns optimally with adsorbate orbitals, highlights catalytic activity. Notably, highest activity HER, while UL −0.217 V. Furthermore, comparative shows 16.4 times selectivity than HER. This study provides a framework designing bifunctional selective pathways. considerable conversion, demonstrates promising prospects production.

Language: Английский

Citations

0