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Manipulating energy storage characteristics of ultrathin boron carbide monolayer under varied scandium doping
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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
RSC Publishing, 2017. Vol. 7, no 14, 8598-8605 p.
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Materials Engineering
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URN: urn:nbn:se:kth:diva-203177DOI: 10.1039/c6ra24890jISI: 000393758700061Scopus ID: 2-s2.0-85011016375OAI: oai:DiVA.org:kth-203177DiVA: diva2:1081622
Note

QC 20170314

Available from: 2017-03-14 Created: 2017-03-14 Last updated: 2017-11-29Bibliographically approved

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Ahuja, Rajeev
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