Journal
RSC ADVANCES
Volume 7, Issue 14, Pages 8598-8605Publisher
ROYAL SOC CHEMISTRY
DOI: 10.1039/c6ra24890j
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Funding
- Swedish Research Council (VR)
- StandUp, Carl Trygress Foundation
- Australian Government
- University of Queensland Research Computing Centre
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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.
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