Ab initio study on calcium-doped graphane for hydrogen storage

T. Hussain
Uppsala University, SE

Keywords: density functional theory, graphane, hydrogen storage


By using density functional theory to study calcium-doped hydrogenated graphene(Grpahne) its has been predicted that Calcium-doped graphane could be suitable material for hydrogen storage. Hydrogen storage capacity and the binding energy of Ca atoms on graphane sheets has been calculated using GGA, LDA, and Van der Waal’s corrected methods. The adsorption energies of hydrogen molecules has also been found with desired value for practical use.