Characterization of 2D Nanomaterials for Energy Storage

Objective of this article is to explore the influence of hydrogenation on the mechanical and fracture properties of two-dimensional nanomaterials mainly graphene and hexagonal boron nitride (h-BN) nanosheets. Classical mechanics-based molecular dynamics approach was used in conjunction with AIREBO and ReaxFF interatomic potentials to capture the realistic behavior of graphene and h-BN, respectively. It was predicted from the simulations that full as well as partial (50%) hydrogenation has deteriorating effect on the properties of graphene; but, in contrast has a favorable influence on the fracture properties of h-BN. Out-of-plane displacement in the hydrogenated nanosheets has a significant impact on the overall properties of these 2D nanomaterials. This study gives important design guidelines to fabricate nanomaterials for the hydrogen energy storage.