Enhanced hydrogen gas adsorption properties of B, N, and Au co-doped graphene in o-, m-, and p-configurations: DFT study

Abstract

The adsorption of hydrogen gas molecules on boron, nitrogen, gold co-doped graphene has been investigated for different configurations using Density Functional Theory. Co-doped graphene systems outperform single doped graphene systems due to combined influence of hetero-atoms. Different configurations studied in present study include gold doped graphene (Au-G); boron‐gold (BAu); nitrogen‐gold (NAu); and boron‐nitrogen‐gold (BN-Au) co-doped graphene. In case of BN-Au co-doped graphene, the aspect of relative sites of boron and nitrogen has also been determined. Despite the fact that all configurations were confirmed to have interaction with hydrogen molecule, relative sites of boron and nitrogen resulted in distinct responses to hydrogen adsorption. The sensing performance has been evaluated by calculating adsorption energies and changes observed in electronic properties following geometry optimization. The primary goal of this research is to better interpret structure, stability, and prospective capability of hydrogen molecule detection by diverse combinations of boron, nitrogen, gold co-doped graphene geometries.