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 mechanicsbased 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.
CITATION STYLE
Verma, A., & Parashar, A. (2020). Characterization of 2d nanomaterials for energy storage. In Lecture Notes in Mechanical Engineering (pp. 221–226). Springer Science and Business Media Deutschland GmbH. https://doi.org/10.1007/978-981-15-1189-9_18
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