DFT based simulation of H2S gas sensing properties of doped graphene

Abstract

The interactions of P-and S-doped graphene sheets with H2S molecule are investigated based on density functional theory based simulations to analyze the reactivity of these doped graphenes towards H2S. The energetically favourable adsorption configurations of H2S on doped graphene sheets are determined and adsorption energies are calculated. Our results indicate that the structural properties of doped graphene sheets are not influenced much by the adsorption of H2S. The results from charge distribution analysis, electronic band structures and density of states of H2S adsorbed on the doped graphene sheets show that the interactions between H2S and doped graphene sheets does not induce any significant changes in the electronic properties of P-and S-doped graphene.