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Hydrogen Storage in Bilayer Hexagonal Boron Nitride: A First-Principles Study
Pachhunga University College, India.ORCID iD: 0000-0002-3803-8923
North Eastern Hill Univ, India;Pachhunga Univ Coll, India.
North Eastern Hill Univ, India.
Linnaeus University, Faculty of Technology, Department of Physics and Electrical Engineering. Linnaeus University, Linnaeus Knowledge Environments, Advanced Materials.ORCID iD: 0000-0003-4409-0100
2021 (English)In: ACS Omega, E-ISSN 2470-1343, Vol. 6, no 45, p. 30362-30370Article in journal (Refereed) Published
Abstract [en]

Using first-principles calculations, we report on the structural and electronic properties of bilayer hexagonal boron nitride (h-BN), incorporating hydrogen (H-2) molecules inside the cavity for potential H-2-storage applications. Decrease in binding energies and desorption temperatures with an accompanying increase in the weight percentage (upto 4%) by increasing the H-2 molecular concentration hints at the potential applicability of this study. Moreover, we highlight the role of different density functionals in understanding the decreasing energy gaps and effective carrier masses and the underlying phenomenon for molecular adsorption. Furthermore, energy barriers involving H-2 diffusion across minimum-energy sites are also discussed. Our findings provide significant insights into the potential of using bilayer h-BN in hydrogen-based energy-storage applications.

Place, publisher, year, edition, pages
American Chemical Society (ACS), 2021. Vol. 6, no 45, p. 30362-30370
National Category
Materials Chemistry Condensed Matter Physics
Research subject
Physics, Condensed Matter Physics
Identifiers
URN: urn:nbn:se:lnu:diva-108485DOI: 10.1021/acsomega.1c03443ISI: 000721114500012PubMedID: 34805667Scopus ID: 2-s2.0-85119151128Local ID: 2021OAI: oai:DiVA.org:lnu-108485DiVA, id: diva2:1618301
Available from: 2021-12-09 Created: 2021-12-09 Last updated: 2023-01-18Bibliographically approved

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Sattar, Shahid

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