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

Shevlin, SA; Guo, ZX; (2009) Density functional theory simulations of complex hydride and carbon-based hydrogen storage materials. CHEM SOC REV , 38 (1) 211 - 225. 10.1039/b815553b.

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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).

Type: Article
Title: Density functional theory simulations of complex hydride and carbon-based hydrogen storage materials
DOI: 10.1039/b815553b
Keywords: GENERALIZED GRADIENT APPROXIMATION, NEUTRON POWDER DIFFRACTION, MINIMUM ENERGY PATHS, ELASTIC BAND METHOD, X-RAY-DIFFRACTION, MOLECULAR-HYDROGEN, MAGNESIUM HYDRIDE, AB-INITIO, CRYSTAL-STRUCTURE, METAL-HYDRIDES
UCL classification: UCL > School of BEAMS > Faculty of Maths and Physical Sciences > Chemistry
URI: http://discovery.ucl.ac.uk/id/eprint/126512
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