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

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.

Automated summary

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.