Manipulating energy storage characteristics of ultrathin boron carbide monolayer under varied scandium doping
2017 (English)In: RSC Advances, ISSN 2046-2069, E-ISSN 2046-2069, Vol. 7, no 14, 8598-8605 p.Article in journal (Refereed) Published
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.
Chemical Sciences Condensed Matter Physics
IdentifiersURN: urn:nbn:se:uu:diva-317700DOI: 10.1039/c6ra24890jISI: 000393758700061OAI: oai:DiVA.org:uu-317700DiVA: diva2:1082663
FunderSwedish Research CouncilStandUpCarl Tryggers foundation