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Manipulating energy storage characteristics of ultrathin boron carbide monolayer under varied scandium doping
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
Univ Queensland, Australian Inst Bioengn & Nanotechnol, Ctr Theoret & Computat Mol Sci, Brisbane, Qld 4072, Australia..
Hindustan Univ, Ctr Clean Energy & Nano Convergence CENCON, Madras, Tamil Nadu, India..
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
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2017 (English)In: RSC Advances, ISSN 2046-2069, E-ISSN 2046-2069, Vol. 7, no 14, 8598-8605 p.Article in journal (Refereed) Published
Abstract [en]

We report, for the first time we believe, a detailed investigation on hydrogen storage efficiency of scandium (Sc) decorated boron carbide (BC3) sheets using spin-polarized density functional theory (DFT). We analyzed the energetics of Sc adsorption and explored the most favorable adsorption sites of Sc on BC3 sheets with 3.12%, 6.25%, and 12.5% coverage effects. Our investigations revealed that Sc strongly binds on pristine BC3 sheet, with a minimum binding energy of similar to 5 eV, which is robust enough to hinder Sc-Sc metal clustering. Sc, the lightest transition metal, adsorbs a large number of H-2 molecules per atom, resulting in a reasonable storage capacity. With 12.5% Sc-coverage, functionalized BC3 sheets could attain a H2 storage capacity of 5.5 wt% with binding energies suitable for a practical H-2 storage medium.

Place, publisher, year, edition, pages
2017. Vol. 7, no 14, 8598-8605 p.
National Category
Chemical Sciences Condensed Matter Physics
Identifiers
URN: urn:nbn:se:uu:diva-317700DOI: 10.1039/c6ra24890jISI: 000393758700061OAI: oai:DiVA.org:uu-317700DiVA: diva2:1082663
Funder
Swedish Research CouncilStandUpCarl Tryggers foundation
Available from: 2017-03-17 Created: 2017-03-17 Last updated: 2017-11-29Bibliographically approved

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