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- W4310015407 abstract "In this work, a detailed investigation of the structural and electronic properties and hydrogen evolution reaction (HER) activity of the pristine, vacancy and carbon (C) doped o-B2N2 monolayer is carried out using first-principles based density functional theory. The creation of vacancy and C doping modulates structural and electronic properties of the monolayers and enhances the HER activity of o-B2N2. The BN vacancy defect, C doping at B and N sites in the monolayer enhances the magnitude of HER activity by 77.34%, 86.71% and 83.59% as compared to pristine monolayer. The modulation in the HER activity of the o-B2N2 is due to the redistribution of charge after induction of vacancy and dopant. Our results suggest that the C doping makes o-B2N2 metallic which can be utilized as an “electrocatalyst” whereas BN vacancy defected o-B2N2 monolayer is semiconducting with a band gap of ∼1 eV and can be used as “photocatalyst” for HER activity." @default.
- W4310015407 created "2022-11-30" @default.
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- W4310015407 date "2023-02-01" @default.
- W4310015407 modified "2023-10-13" @default.
- W4310015407 title "Defects and doping engineered two-dimensional o-B2N2 for hydrogen evolution reaction catalyst: Insights from DFT simulation" @default.
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- W4310015407 doi "https://doi.org/10.1016/j.ijhydene.2022.10.211" @default.
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