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- Publisher Website: 10.1039/b815553b
- Scopus: eid_2-s2.0-57649238151
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Article: Density functional theory simulations of complex hydride and carbon-based hydrogen storage materials
Title | Density functional theory simulations of complex hydride and carbon-based hydrogen storage materials |
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Authors | |
Issue Date | 2009 |
Citation | Chemical Society Reviews, 2009, v. 38, n. 1, p. 211-225 How to Cite? |
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). © The Royal Society of Chemistry 2009. |
Persistent Identifier | http://hdl.handle.net/10722/262927 |
ISSN | 2023 Impact Factor: 40.4 2023 SCImago Journal Rankings: 12.511 |
ISI Accession Number ID |
DC Field | Value | Language |
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dc.contributor.author | Shevlin, S. A. | - |
dc.contributor.author | Guo, Z. X. | - |
dc.date.accessioned | 2018-10-08T09:28:50Z | - |
dc.date.available | 2018-10-08T09:28:50Z | - |
dc.date.issued | 2009 | - |
dc.identifier.citation | Chemical Society Reviews, 2009, v. 38, n. 1, p. 211-225 | - |
dc.identifier.issn | 0306-0012 | - |
dc.identifier.uri | http://hdl.handle.net/10722/262927 | - |
dc.description.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). © The Royal Society of Chemistry 2009. | - |
dc.language | eng | - |
dc.relation.ispartof | Chemical Society Reviews | - |
dc.title | Density functional theory simulations of complex hydride and carbon-based hydrogen storage materials | - |
dc.type | Article | - |
dc.description.nature | link_to_subscribed_fulltext | - |
dc.identifier.doi | 10.1039/b815553b | - |
dc.identifier.scopus | eid_2-s2.0-57649238151 | - |
dc.identifier.volume | 38 | - |
dc.identifier.issue | 1 | - |
dc.identifier.spage | 211 | - |
dc.identifier.epage | 225 | - |
dc.identifier.eissn | 1460-4744 | - |
dc.identifier.isi | WOS:000261768900016 | - |
dc.identifier.issnl | 0306-0012 | - |