B-Doped Penta-Graphene as a Metal-Free Electroreduction Catalyst for CO Reduction: A DFT Study
- 1School of Energy Engineering, Anhui Yangtse Vocational and Technical College, Wuhu 241080, China
- 2Anhui Province Key Laboratory of Low Temperature Co-Fired Materials, Huainan Normal University, Huainan 232038, China
- 3State Key Laboratory of Coal Combustion, School of Energy and Power Engineering, Huazhong University of Science & Technology, Wuhan 430074, China
Abstract
The efficient catalytic transformation of C1 compounds is a research hotspot and difficulty at this stage. In this paper, a new metal-free catalyst for B-doped penta-graphene (B@PG) was designed by DFT calculations for the efficient electrocatalytic reduction of CO. Two doping configurations, B(sp2)@PG and B(sp3)@PG, were systematically investigated. The formation energies indicate that both doped structures are metastable and that their preparation requires special treatment, while molecular dynamics simulations confirm their thermal (dynamical) stability at high temperature. Boron doping narrows the band gap of penta-graphene, which may facilitate charge-transfer processes in electrocatalysis. CO is chemisorbed on the penta-graphene surface, and boron doping further strengthens CO adsorption. On pristine penta-graphene, CO is reduced to a mixture of CH3OH and CH4, making selective control difficult. B(sp2)@PG also produces mixed products and suffers from the accumulation of strongly bound intermediates. In contrast, B(sp3)@PG exhibits excellent selectivity toward CH4, which is preferentially produced via *CH3O intermediate with a low limiting potential (−0.29 V), while CH3OH formation is highly unfavorable. The competing hydrogen evolution reaction is not thermodynamically suppressed at the working potential; the high CH4 selectivity originates from the favorable free-energy landscape of the *CH3O intermediate pathway. This work provides new theoretical insights into the metal-free catalyst design and the efficient conversion of CO.
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BibTeX
@article{zhu2026bdoped,
title = {{B-Doped Penta-Graphene as a Metal-Free Electroreduction Catalyst for CO Reduction: A DFT Study}},
author = {Zhu Zhu and Xinyi Lin and Han Yang and Rongqin Zhu and Jiaqi Huang and Pengfei Liu and Fei Dou},
journal = {Catalysts},
year = {2026},
month = oct,
doi = {10.3390/catal16100930},
url = {https://www.mdpi.com/2073-4344/16/10/930},
note = {CC BY 4.0},
}
RIS
TY - JOUR
TI - B-Doped Penta-Graphene as a Metal-Free Electroreduction Catalyst for CO Reduction: A DFT Study
AU - Zhu Zhu
AU - Xinyi Lin
AU - Han Yang
AU - Rongqin Zhu
AU - Jiaqi Huang
AU - Pengfei Liu
AU - Fei Dou
PY - 2026
DA - 2026/10/21
JO - Catalysts
DO - 10.3390/catal16100930
UR - https://www.mdpi.com/2073-4344/16/10/930
AB - The efficient catalytic transformation of C1 compounds is a research hotspot and difficulty at this stage. In this paper, a new metal-free catalyst for B-doped penta-graphene (B@PG) was designed by DFT calculations for the efficient electrocatalytic reduction of CO. Two doping configurations, B(sp2)@PG and B(sp3)@PG, were systematically investigated. The formation energies indicate that both doped structures are metastable and that their preparation requires special treatment, while molecular dynamics simulations confirm their thermal (dynamical) stability at high temperature. Boron doping narrows the band gap of penta-graphene, which may facilitate charge-transfer processes in electrocatalysis. CO is chemisorbed on the penta-graphene surface, and boron doping further strengthens CO adsorption. On pristine penta-graphene, CO is reduced to a mixture of CH3OH and CH4, making selective control difficult. B(sp2)@PG also produces mixed products and suffers from the accumulation of strongly bound intermediates. In contrast, B(sp3)@PG exhibits excellent selectivity toward CH4, which is preferentially produced via *CH3O intermediate with a low limiting potential (−0.29 V), while CH3OH formation is highly unfavorable. The competing hydrogen evolution reaction is not thermodynamically suppressed at the working potential; the high CH4 selectivity originates from the favorable free-energy landscape of the *CH3O intermediate pathway. This work provides new theoretical insights into the metal-free catalyst design and the efficient conversion of CO.
SN - 2073-4344
ER -