Density functional theory and ab initio molecular dynamics investigation of hydronium interactions with graphene

Abstract

This study aims at generating fundamental knowledge of the interaction of hydrated protons (hydronium) with layered graphene materials. The adsorption mechanism is determined utilising Density Functional Theory (DFT) and ab initio Molecular Dynamics (MD) simulations. The initial results show dissociation of the hydronium ion to produce a proton bound to the graphene without significant structural change at 300 K. The remaining water molecule stays attracted to the chemisorbed hydrogen atom. Further simulations are required to determine the full hydrogen storage capacity of this system.