Mechanical properties of graphene under molecular hydrogen physisorption: An ab initio study

► Study of the hydrogen physisorption on graphene via density functional theory (DFT). ► Investigation of all possible adsorption sites to find the most stable configuration of hydrogen physisorption. ► Prediction of mechanical properties of graphene under the adsorption of hydrogen molecule based on DFT. ► Hydrogen physisorption has negligible effect on Young's modulus and Poisson's ratio.