Journal
CHEMICAL SOCIETY REVIEWS
Volume 38, Issue 1, Pages 211-225Publisher
ROYAL SOC CHEMISTRY
DOI: 10.1039/b815553b
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Funding
- UK-SHEC [GR/S26965/01, EP/E040071/1]
- [GR/S52636/01]
- [EP/E046193/1]
- EPSRC [EP/E046193/1, EP/E040020/1] Funding Source: UKRI
- Engineering and Physical Sciences Research Council [GR/S52636/01, EP/E040020/1, EP/E046193/1] Funding Source: researchfish
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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).
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