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The large bandgap and strong covalent bonds of hexagonal boron nitride (hBN)had long been thought to be chemically inert. Due to its inertness withsaturated robust covalent bonds, the pristine 2D monolayer hBN cannot befunctionalized for applications of energy conversion. Therefore, it isnecessary to make the 2D hBN chemically reactive for potential applications.Here, we have computationally designed a single nitrogen (N) and boron (B)di-vacancy of the 2D monolayer hBN, noted by VBN defective-BN (d-BN), toactivate the chemical reactivity, which is an effective strategy to use thed-BN for potential applications. Single Pt atom absorbed on the defective areaof the VBN d-BN acts as a single-atom catalyst which exhibits distinctiveperformances for O2 reduction reaction (ORR). First-principles baseddispersion-corrected periodic hybrid Density Functional Theory (DFT-D) methodhas been employed to investigate the equilibrium structure and properties ofthe Pt-absorbed 2D defective boron nitride (Pt-d-BN). The present study showsthe semiconducting character of Pt-d-BN with an electronic bandgap of 1.30 eV,which is an essential aspect of the ORR. The ORR mechanism on the surface of 2Dmonolayer Pt-d-BN follows a 4e-reduction route because of the low barriers toOOH formation and dissociation, H2O2 instability and water production at thePt-d-BN surface. Here, both the dissociative and associative ORR mechanismshave been investigated, and it is found that results for both mechanisms withthe ORR pathways are almost equally favorable. Therefore, it can be mentionedhere that the 2D monolayer Pt-d-BN exhibits a high selectivity for thefour-electron reduction pathway. According to the calculations of the relativeadsorption energy of each step in ORR, the Pt-d-BN is anticipated to exhibitsubstantial catalytic activity.

Platinum-absorbed Defective 2D Monolayer Boron Nitride: A Promising Electrocatalyst for O2 Reduction Reaction