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Publication Detail
Density functional theory simulations of complex hydride and carbon-based hydrogen storage materials
  • Publication Type:
    Journal article
  • Publication Sub Type:
  • Authors:
    Shevlin SA, Guo ZX
  • Publisher:
    RSC Publishing
  • Publication date:
  • Pagination:
    211, 225
  • Journal:
    Chemical Society Reviews
  • Volume:
  • Print ISSN:
  • Keywords:
    Density functional theory simulations, hydrogen storage, hydrides, carbon nanostructures
  • Addresses:
    Department of Chemistry, University College London
  • Notes:
    Invited for a special issue on clean energy
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.
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