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Issue 1, 2009
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Density functional theory simulations of complex hydride and carbon-based hydrogen storage materials

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Abstract

This critical review covers the mechanisms underlying density functional theory (DFT) simulations and their relevance in evaluating, developing and discovering new materials. It is intended to be of interest for both experimentalists and theorists in the expanding field of hydrogen storage. We focus on the most studied classes of materials, metal-hydride, -amide, and -borohydride mixtures, and bare and transition metal-doped carbon systems and the utility of DFT simulations for the pre-screening of thermally destabilised reaction paths (170 references).

Graphical abstract: Density functional theory simulations of complex hydride and carbon-based hydrogen storage materials

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Publication details

The article was received on 24 Oct 2008 and first published on 05 Nov 2008


Article type: Critical Review
DOI: 10.1039/B815553B
Chem. Soc. Rev., 2009,38, 211-225

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    Density functional theory simulations of complex hydride and carbon-based hydrogen storage materials

    S. A. Shevlin and Z. X. Guo, Chem. Soc. Rev., 2009, 38, 211
    DOI: 10.1039/B815553B

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