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BC3 Sheet Functionalized with Lithium-Rich Species Emerging as a Reversible Hydrogen Storage Material
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.ORCID iD: 0000-0002-6765-2084
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2015 (English)In: ChemPhysChem, ISSN 1439-4235, E-ISSN 1439-7641, Vol. 16, no 3, 634-639 p.Article in journal (Refereed) Published
Abstract [en]

The decoration of a BC3 monolayer with the polylithiated molecules CLi4 and OLi2 has been extensively investigated to study the hydrogen-storage efficiency of the materials by first principles electronic structure calculations. The binding energies of both lithiated species with the BC3 substrate are much higher than their respective cohesive energies, which confirms the stability of the doped systems. A significant positive charge on the Li atom in each of the dopants facilitates the adsorption of multiple H-2 molecules under the influence of electrostatic and van der Waals interactions. We observe a high H-2-storage capacity of 11.88 and 8.70 wt% for the BC3-CLi4 and BC3-OLi2 systems, respectively, making them promising candidates as efficient energy-storage systems.

Place, publisher, year, edition, pages
2015. Vol. 16, no 3, 634-639 p.
Keyword [en]
energy materials, first principles calculations, functionalization, hydrogen storage, lithium
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Other Chemistry Topics Atom and Molecular Physics and Optics
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URN: urn:nbn:se:uu:diva-248450DOI: 10.1002/cphc.201402696ISI: 000349964000019PubMedID: 25425330OAI: oai:DiVA.org:uu-248450DiVA: diva2:799826
Available from: 2015-03-31 Created: 2015-03-30 Last updated: 2017-12-04Bibliographically approved

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Hussain, TanveerChakraborty, SudipAhuja, Rajeev

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