Hydrogenation and dehydrogenation of graphite (0001) surface: a density functional theory study

Abstract

The adsorption of hydrogen atoms on the (0001) basal plane of graphite is studied using periodic first principle density functional formalism. A model structure for the hydrogen-saturated surface is proposed according to the periodic boundary conditions. Quantum molecular dynamics using the Nosé–Hoover thermostat is carried on to study the saturated surface dehydrogenation by atomic oxygen at a temperature of 300 K.