Quantum dynamics study of the Langmuir-Hinshelwood H+H recombination mechanism and H-2 formation on a graphene model surface

We examine in this paper the associative desorption of two hydrogen atoms on a slab model that mimics a C(0 0 0 1) surface. Initially the two separated H atoms are physisorbed onto the graphene surface, then diffuse and recombine and H2 gets desorbed into the gas phase. We use density functional the...