Hydrogenation of graphene: theoretical research

A graphene unit cell was calculated using the DFT quantum chemical method with a B3LYP potential. The quantum chemical calculations made it possible to establish the orientation of the hydrogen atom above the graphene surface, at which the formation of the adsorption complex "graphene - hydrogen atom" occurs. The calculation of multiple adsorption of hydrogen atoms on graphene made it possible to establish the most advantageous location of the adsorbed atoms on the surface of the layer.