Hydrogen adsorption on graphene-based materials

Abstract

In the light of present energy crisis, questions related to alternative resources are becoming more important than ever before. Hydrogen-based technology is an appealing option. However, a wider spread of this technology will not be possible without appropriate storage capacities. In the present work we employ atomistic calculations to reveal adsorption mechanisms of H in graphene-based materials. Namely, we employ density functional theory to study impact of metallic catalysts on the adsorption energies of H on graphene. Additionally, interplay between H adsorption and structural defects in graphene (vacancies, Stone-Wales defects, etc.) will be discussed. Lastly, we will present results of grand canonical Monte Carlo simulations comparing adsorption capabilities of pristine graphene and a recently theoretically proposed graphene-polymorph, so-called Penta-Octa-Penta (POP) graphene.