The effect of surface oxidation on atomic hydrogen adsorption on lithium-doped graphite surfaces

The effects of lithium doping of oxidized graphite surfaces on hydrogen adsorption are studied by the first-principles plane-wave density functional theory. Two types of surfaces are considered: a pristine surface and a surface made defective by inclusion of one atomic vacancy. It is shown that oxidization generates epoxide structures that increase the surface reactivity towards lithium as well as towards hydrogen atom retention. This reactivity is compared to a previous using a non-oxidized graphite surface.