Formation of H2 on graphene using Eley-Rideal and Langmuir-Hinshelwood processes

A hydrogen atom can either physisorb or chemisorb onto a graphene surface. To describe the interaction of H with graphene, we trained the C—C, H—H, and C—H interactions of the ReaxFF CHO bond order potential to reproduce Density Functional Theory (DFT) generated values of graphene cohesive energy and lattice constant, H2 dissociation energy, H on graphene adsorption potentials, and H2 formation on graphene using the Eley-Rideal (ER) and Langmuir-Hinshelwood (LH) processes. The results, generated from the trained H-graphene potentials, are in close agreement with the corresponding results from DFT. The advantage of using optimized CH potentials is, for example, the inclusion of physisorption interactions and quantum mechanical features of chemical bonding in the functional forms of the potentials. The trained CH potentials are utilized to study the energetics of formation of an H2 molecule on graphene using the Eley-Rideal and Langmuir-Hinshelwood processes. Potential energy surfaces for the formation of H...