The investigations of adsorption behavior of sulfur compounds should be very interesting because sulfur compound as hydrogen sulfide (H2S) has important has important influence in the earth’s atmosphere. In this work using density functional theory (DFT), the adsorption behavior of H2S on Al, Si and P-doped BN nanosheets (BNNSs) was explored. The results reveal that, while the pristine, Si and P- doped BNNSs are not appropriate to improve the ability for the adsorption of H2S, Al dopant could be useful to improve the adsorption properties of H2S. This is mainly supported by the fact that the adsorption energy for H2S molecule increases up to 96 and 73 kJ.mol-1 on Al (N) and Al(B)-doped BNNSs, respectively. The minimum equilibrium distance and also maximum charge transfer between species is occurred in this system so that the charge transfer is observed from H2S molecule to the Al (N)-doped BNNS. The atom in molecule (AIM) analysis reveals that the interaction between Al atom from sheet and S atom from H2S is the main responsible for the adsorption process of H2S on BNNS. All in all, our finding shows that Al-doped BNNS could be a promising material for the adsorption of H2S.
