4.7 Article

Defects and doping engineered two-dimensional o-B2N2 for hydrogen evolution reaction catalyst: Insights from DFT simulation

期刊

INTERNATIONAL JOURNAL OF HYDROGEN ENERGY
卷 48, 期 13, 页码 5138-5151

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PERGAMON-ELSEVIER SCIENCE LTD
DOI: 10.1016/j.ijhydene.2022.10.211

关键词

Hydrogen evolution reaction; Defect; Carbon doping; Density functional theory

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In this study, the structural and electronic properties as well as the hydrogen evolution reaction (HER) activity of pristine, vacancy, and carbon (C) doped o-B2N2 monolayer are investigated using first-principles based density functional theory. The introduction of vacancy and C doping modifies the structure and electronic properties of the monolayer and enhances the HER activity of o-B2N2. The HER activity is increased by 77.34%, 86.71%, and 83.59% for the BN vacancy defect, C doping at B and N sites, respectively, compared to the pristine monolayer. The modulation in the HER activity is attributed to charge redistribution after the introduction of vacancy and dopant. The results suggest that C doping turns o-B2N2 into a metal, which can be used as an electrocatalyst, while BN vacancy defected o-B2N2 monolayer is a semiconductor with a band gap of -1 eV and can be utilized as a photocatalyst for HER activity.
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.(c) 2022 Hydrogen Energy Publications LLC. Published by Elsevier Ltd. All rights reserved.

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