Graphene crumpling as a method of hydrogen storage: Simulation results

Abstract

Various carbon nanostructures, including graphene, are very promising for application in hydrogen storage. One of the promising ways to increase the hydrogen storage capacity of graphene is crumpling. In this work, an increase of hydrogen binding energy to graphene with ripple is studied by first-principle calculations. It is shown that binding energy can be considerably increased for hydrogen atom attached outside the cavity of graphene ripple. Further, by molecular dynamics simulation, it is shown that physisorption of hydrogen in the cavities of crumpled graphene is also very promising if hydrostatic compression is applied to the structure. The volumetric density of hydrogen storage can be increased for 14% for the compressed crumpled graphene in comparison with undeformed structure. Results obtained by two simulation techniques showed that crumpled graphene can be considered as a very promising media for hydrogen storage both by chemisorption and physisorption.