Mo-doped boron nitride monolayer as a promising single-atom electrocatalyst for CO₂ conversion

Scholarly Works

• Naimatullah; Cui, Y.; Yuan, Q.; Cheng, L. Theoretical calculation of single-atom supported BN catalyzing CO2 hydrogenation to formic acid: A first principles study. Chemical Physics 2025, 597, 112781. doi:10.1016/j.chemphys.2025.112781
• Wang, W.; Zhang, M.; Zhou, J.; Fan, B. Regulation of transition metal atoms supported on defective h-BN by adjacent monovacancies for electrochemical CO2 reduction: mechanism and d-band spin-polarization effect. Journal of Materials Chemistry A 2025, 13, 20825–20837. doi:10.1039/d5ta01487e
• Zainul, R.; Ali, A. B.; Jasim, D. J.; Al- Bayati, A. D. J.; Kaur, I.; Kumar, A.; Mahariq, I.; Hasan, M. A.; Islam, S.; Kareem, M. Biphenyl monolayer construction with single transition metal doping as electrocatalysts for conversion CO2 to fuel. International Journal of Hydrogen Energy 2025, 141, 361–368. doi:10.1016/j.ijhydene.2024.08.229
• Intayot, R.; Yodsin, N.; Montoya, A.; Jungsuttiwong, S.; Injongkol, Y. DFT-Guided screening and descriptor based design of transition metal-doped porous boron nitride for efficient CO2 reduction to C1 products. Journal of Environmental Chemical Engineering 2025, 13, 117039. doi:10.1016/j.jece.2025.117039
• Ding, H.; Wang, C.; Wang, J.; Wu, L.; Sun, N.; He, H.; Liu, L.; Wang, W.; Zhou, K.; Zhang, W.; Yu, B. Organic-Inorganic hybrid polymeric flame retardant coating for fire safety rigid polyurethane foam. Composites Part A: Applied Science and Manufacturing 2025, 192, 108789. doi:10.1016/j.compositesa.2025.108789
• Liu, G. First-Principle Calculations on O-Doped Hexagonal Boron Nitride (H-BN) for Carbon Dioxide (CO2) Reduction into C1 Products. Molecules (Basel, Switzerland) 2024, 29, 5960. doi:10.3390/molecules29245960
• Chen, J.; Guo, S.; Wang, L.; Liu, S.; Wang, H.; Zhao, Q. Atomic Molybdenum Nanomaterials for Electrocatalysis. Small (Weinheim an der Bergstrasse, Germany) 2024, 20, e2401019. doi:10.1002/smll.202401019
• Gao, J.; Deng, R.; Wang, J.; Wang, Y.; Li, K.; Wu, Z. Theoretical insights on 3D transition metal anchored poly[5,10,15,20-tetra(4-ethynylphenyl)porphyrin]diyne as highly efficient bifunctional catalyst toward ORR and OER. Molecular Catalysis 2024, 561, 114188. doi:10.1016/j.mcat.2024.114188
• Miao, B.; Qiu, Z.; Zhen, Z.; Yang, Y.; Yang, Z.; Xiao, T.; Lv, J.; Huang, S.; Wang, Y.; Ma, X. Adsorption and activation of small molecules on boron nitride catalysts. Physical chemistry chemical physics : PCCP 2024, 26, 10494–10505. doi:10.1039/d4cp00103f
• Liu, Z.; Ma, A.; Wang, Z.; Ding, Z.; Pang, Y.; Fan, G.; Xu, H. Single-atom anchored on curved boron nitride fullerene surface as efficient electrocatalyst for carbon dioxide reduction. Molecular Catalysis 2024, 559, 114040. doi:10.1016/j.mcat.2024.114040
• Yan, X.; Duan, C.; Yu, S.; Dai, B.; Sun, C.; Chu, H. Recent advances on CO2 reduction reactions using single-atom catalysts. Renewable and Sustainable Energy Reviews 2024, 190, 114086. doi:10.1016/j.rser.2023.114086
• Moghaddam, F. E.; Shayeganfar, F.; Ramazani, A. Boron-rich enhanced ambient CO2 capture and storage of boron–carbon–nitride hybrid nanotubes. Journal of Materials Chemistry A 2023, 11, 17594–17608. doi:10.1039/d3ta01800h
• Ou, J.; Duan, X. Construction of a BC3-based TM single-atom catalyst for efficient reduction of CO2 to CH4: a computational study. Physical chemistry chemical physics : PCCP 2023, 25, 17429–17433. doi:10.1039/d3cp01400b
• Laghaei, M.; Ghasemian, M.; Lei, W.; Kong, L.; Chao, Q. A review of boron nitride-based photocatalysts for carbon dioxide reduction. Journal of Materials Chemistry A 2023, 11, 11925–11963. doi:10.1039/d2ta09564e
• Jiang, L.; Yang, Q.; Xia, Z.; Yu, X.; Zhao, M.; Shi, Q.; Yu, Q. Recent progress of theoretical studies on electro- and photo-chemical conversion of CO2 with single-atom catalysts. RSC advances 2023, 13, 5833–5850. doi:10.1039/d2ra08021d
• Yu, L.; Li, F. Pt2 Dimer Anchored Vertically in Defective BN Monolayer as an Efficient Catalyst for N2 Reduction: A DFT Study. Catalysts 2022, 12, 1387. doi:10.3390/catal12111387
• Wang, K.; Luo, X. Transition-Metal-Doped SiP2 Monolayer for Effective CO2 Capture: A Density Functional Theory Study. ACS omega 2022, 7, 36848–36855. doi:10.1021/acsomega.2c05532
• Li, M.; Huang, G.; Chen, X.; Yin, J.; Zhang, P.; Yao, Y.; Shen, J.; Wu, Y.; Huang, J. Perspectives on environmental applications of hexagonal boron nitride nanomaterials. Nano Today 2022, 44, 101486. doi:10.1016/j.nantod.2022.101486
• Shankar, R. B.; Mistry, E. D. R.; Lubert-Perquel, D.; Nevjestic, I.; Heutz, S.; Petit, C. A Response Surface Model to Predict and Experimentally Tune the Chemical, Magnetic and Optoelectronic Properties of Oxygen-Doped Boron Nitride. Chemphyschem : a European journal of chemical physics and physical chemistry 2022, 23, e202100854. doi:10.1002/cphc.202100854
• Zhang, Y.; Zeng, Z.; Li, H. Design of 3d transition metal anchored B5N3 catalysts for electrochemical CO2 reduction to methane. Journal of Materials Chemistry A 2022, 10, 9737–9745. doi:10.1039/d2ta00941b

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