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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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Supplementary files

Article information


Submitted
08 Oct 2016
Accepted
11 Jan 2017
First published
26 Jan 2017

This article is Open Access

RSC Adv., 2017,7, 8598-8605
Article type
Paper

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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