Adsorption, desorption, and diffusion of atomic hydrogen on graphene

Using a modified AIREBO bond-order potential for hydrocarbons, adsorption potential, desorption potential, and diffusion barriers of atomic hydrogen on graphene are obtained and compared with the corresponding results from the first-principles. The formation of molecular hydrogen through Eley-Rideal and Hot-Atom mechanisms is investigated. The massively parallel molecular dynamics code lammps and nudged elastic band NEB method are employed to do these calculations