Effect of Strain on Adsorption of Hydrogen on Graphene: A First-Principles Study

From the first-principle study, it is shown that the introduction of strain in a monolayer graphene enhances its chemical reactivity and hence it becomes more reactive than the pristine one. The intermolecular interaction between graphene and molecular hydrogen increases with increase in strain in the graphene plane leading to adsorption of hydrogen with suitable binding energy. Since graphene sheets can be freely suspended without any substrate we can stretch the sheets by adjusting distance between the clamped edges of the holding frame. In this way stacks of stretched graphene sheets can be constructed and a good hydrogen storage system can be obtained.