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.

在这项工作中，使用基于第一性原理的密度泛函理论对原始、空位和碳 (C) 掺杂的 oB ₂ N ₂单层的结构和电子特性以及析氢反应 (HER) 活性进行了详细研究。空位的产生和 C 掺杂调节了单分子层的结构和电子特性，并增强了 oB ₂ N ₂的 HER 活性。与原始单层相比，BN 空位缺陷、B 和 N 位点的 C 掺杂将 HER 活性的幅度提高了 77.34%、86.71% 和 83.59%。_{oB 2} N ₂ HER 活性的调节这是由于引入空位和掺杂后电荷的重新分布。我们的结果表明，C 掺杂使 oB ₂ N ₂金属化，可用作“电催化剂”，而 BN 空位缺陷的 oB ₂ N ₂单层是半导体，带隙为 ∼1 eV，可用作“光催化剂”她的活动。