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- Scopus: eid_2-s2.0-33646337921
- WOS: WOS:000236523100069
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Article: A first-principles study of the electronic structure and stability of a lithium aluminum hydride for hydrogen storage
Title | A first-principles study of the electronic structure and stability of a lithium aluminum hydride for hydrogen storage |
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Authors | |
Issue Date | 2006 |
Citation | Journal of Physical Chemistry B, 2006, v. 110, n. 13, p. 6906-6910 How to Cite? |
Abstract | LiAlH4holds great promise for reversible hydrogen storage, where a fundamental understanding of hydrogen interaction with the metal elements is essential to further improve its properties. The present paper reports a first-principles study of its stability and electronic structure, using a full potential linearized augmented plane wave (FLAPW) method within the generalized gradient approximation (GGA) for high accuracy. The theoretically calculated heat of formation agrees well with experiment. The electronic structures show that the H atoms bond nonequivalently with the Al in the [AlH4] ligand, which leads to complex dehydrogenation characteristics of LiAlH4. © 2006 American Chemical Society. |
Persistent Identifier | http://hdl.handle.net/10722/262898 |
ISSN | 2023 Impact Factor: 2.8 2023 SCImago Journal Rankings: 0.760 |
ISI Accession Number ID |
DC Field | Value | Language |
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dc.contributor.author | Song, Y. | - |
dc.contributor.author | Singh, R. | - |
dc.contributor.author | Guo, Z. X. | - |
dc.date.accessioned | 2018-10-08T09:28:45Z | - |
dc.date.available | 2018-10-08T09:28:45Z | - |
dc.date.issued | 2006 | - |
dc.identifier.citation | Journal of Physical Chemistry B, 2006, v. 110, n. 13, p. 6906-6910 | - |
dc.identifier.issn | 1520-6106 | - |
dc.identifier.uri | http://hdl.handle.net/10722/262898 | - |
dc.description.abstract | LiAlH4holds great promise for reversible hydrogen storage, where a fundamental understanding of hydrogen interaction with the metal elements is essential to further improve its properties. The present paper reports a first-principles study of its stability and electronic structure, using a full potential linearized augmented plane wave (FLAPW) method within the generalized gradient approximation (GGA) for high accuracy. The theoretically calculated heat of formation agrees well with experiment. The electronic structures show that the H atoms bond nonequivalently with the Al in the [AlH4] ligand, which leads to complex dehydrogenation characteristics of LiAlH4. © 2006 American Chemical Society. | - |
dc.language | eng | - |
dc.relation.ispartof | Journal of Physical Chemistry B | - |
dc.title | A first-principles study of the electronic structure and stability of a lithium aluminum hydride for hydrogen storage | - |
dc.type | Article | - |
dc.description.nature | link_to_subscribed_fulltext | - |
dc.identifier.doi | 10.1021/jp0603280 | - |
dc.identifier.scopus | eid_2-s2.0-33646337921 | - |
dc.identifier.volume | 110 | - |
dc.identifier.issue | 13 | - |
dc.identifier.spage | 6906 | - |
dc.identifier.epage | 6910 | - |
dc.identifier.isi | WOS:000236523100069 | - |
dc.identifier.issnl | 1520-5207 | - |