Effect of charge on graphene vacancy for hydrogen storage application

Sampoerna University, Faculty of Engineering and Technology, Indonesia

^* Corresponding author: gagus.sunardianto@sampoernauniversity.ac.id

Abstract

We investigated the effect of charge to the interaction between a hydrogen molecule and a hydrogenated vacancy V₁₁ in graphene surface based on density functional theory calculation. V₁₁ is graphene mono-vacancy with two hydrogen atoms adsorbed at the edge of vacancy. The hydrogen molecule physisorbed on deformed V11 is shown to dissociate producing a known stable vacancy V₂₁₁, in which two carbon atoms are mono-hydrogenated and another is di-hydrogenated at the edge of the vacancy. We found that additional electron charge to the system could influence the reaction pathways and reduced the energy barrier for dissociation adsorption and desorption process provides a basic understanding in the mechanism of hydrogenation processes on graphene vacancy for hydrogen storage aplication.