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Issue 14, 2017, Issue in Progress
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Manipulating energy storage characteristics of ultrathin boron carbide monolayer under varied scandium doping

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Abstract

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 ∼5 eV, which is robust enough to hinder Sc–Sc metal clustering. Sc, the lightest transition metal, adsorbs a large number of H2 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 H2 storage medium.

Graphical abstract: Manipulating energy storage characteristics of ultrathin boron carbide monolayer under varied scandium doping

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Publication details

The article was received on 08 Oct 2016, accepted on 11 Jan 2017 and first published on 26 Jan 2017


Article type: Paper
DOI: 10.1039/C6RA24890J
Citation: RSC Adv., 2017,7, 8598-8605
  • Open access: Creative Commons BY-NC license
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    Manipulating energy storage characteristics of ultrathin boron carbide monolayer under varied scandium doping

    S. R. Naqvi, T. Hussain, P. Panigrahi, W. Luo and R. Ahuja, RSC Adv., 2017, 7, 8598
    DOI: 10.1039/C6RA24890J

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