Van der Waals corrected DFT study of adsorption of groups VA and VIA hydrides on graphene monoxide

•The adsorption energies of some hydrides on graphene monoxide (GMO) flack were calculated.•Van der Waals correction and GGA approximation have been used and compared in all computations.•The charge transfer and charge density rearrangement were considered.

Adsorption properties of H2O, H2S, NH3 and PH3 on graphene monoxide (GMO) nano flack are investigated using density functional theory (DFT). Calculations were carried out by van der Waals correction and general gradient approximation. The adsorption energies and charge transfer between species are obtained and discussed for the considered positions of adsorbate molecules. Charge transfer analysis show that the gas molecules act as an electron acceptor in all cases. The analysis of the adsorption energies suggest GMO can be a good candidate for the adsorption of these molecules.