Abstract
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.
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Acknowledgements
Monetary funding from the Nano mission unit of Government of India is appreciatively recognized (Project number: DST-952-MID).
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Verma, A., Parashar, A. (2020). Characterization of 2D Nanomaterials for Energy Storage. In: Singh, B., Roy, A., Maiti, D. (eds) Recent Advances in Theoretical, Applied, Computational and Experimental Mechanics. Lecture Notes in Mechanical Engineering. Springer, Singapore. https://doi.org/10.1007/978-981-15-1189-9_18
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DOI: https://doi.org/10.1007/978-981-15-1189-9_18
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