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Article: MgH2 dehydrogenation thermodynamics: Nanostructuring and transition metal doping
Title | MgH<inf>2</inf> dehydrogenation thermodynamics: Nanostructuring and transition metal doping |
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Authors | |
Issue Date | 2013 |
Citation | Journal of Physical Chemistry C, 2013, v. 117, n. 21, p. 10883-10891 How to Cite? |
Abstract | Controversy currently exists as to the true effects of nanostructuring and transition-metal doping on the dehydrogenation of MgH2. Following extensive data mining of structurally related compounds, we present for the first time, especially for the larger clusters, new stable structures for (MgH2)nclusters, where n = 1-10. Using density functional theory and the harmonic approximation, we determine the enthalpy of dehydrogenation for all of these clusters. All clusters have very different structures from the bulk, with 1-4-fold hydrogen coordinations observed and 3-7-fold magnesium coordinations. We find that, apart from the smallest clusters, enthalpy is larger than for the bulk. Nanostructuring does not improve dehydrogenation enthalpies. We attribute this to surface energy effects; as the (MgH2)nclusters reduce in size, bulk cuts become less stable until a stabilizing reconstruction occurs which strongly modifies the cluster structure. This increases the magnitude of the dehydrogenation enthalpy. Accurately determining the structures of clusters is essential in determining gas-release thermodynamics for applications. Additionally, we investigate modifications of these clusters, in particular Ni doping. We find that Ni substitutional doping energies are substantially lower than in the bulk and that H2removal energies are substantially less. Nickel doping will improve the dehydrogenation thermodynamics and kinetics of MgH2clusters. © 2013 American Chemical Society. |
Persistent Identifier | http://hdl.handle.net/10722/263066 |
ISSN | 2023 Impact Factor: 3.3 2023 SCImago Journal Rankings: 0.957 |
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 | 2018-10-08T09:29:14Z | - |
dc.date.available | 2018-10-08T09:29:14Z | - |
dc.date.issued | 2013 | - |
dc.identifier.citation | Journal of Physical Chemistry C, 2013, v. 117, n. 21, p. 10883-10891 | - |
dc.identifier.issn | 1932-7447 | - |
dc.identifier.uri | http://hdl.handle.net/10722/263066 | - |
dc.description.abstract | Controversy currently exists as to the true effects of nanostructuring and transition-metal doping on the dehydrogenation of MgH2. Following extensive data mining of structurally related compounds, we present for the first time, especially for the larger clusters, new stable structures for (MgH2)nclusters, where n = 1-10. Using density functional theory and the harmonic approximation, we determine the enthalpy of dehydrogenation for all of these clusters. All clusters have very different structures from the bulk, with 1-4-fold hydrogen coordinations observed and 3-7-fold magnesium coordinations. We find that, apart from the smallest clusters, enthalpy is larger than for the bulk. Nanostructuring does not improve dehydrogenation enthalpies. We attribute this to surface energy effects; as the (MgH2)nclusters reduce in size, bulk cuts become less stable until a stabilizing reconstruction occurs which strongly modifies the cluster structure. This increases the magnitude of the dehydrogenation enthalpy. Accurately determining the structures of clusters is essential in determining gas-release thermodynamics for applications. Additionally, we investigate modifications of these clusters, in particular Ni doping. We find that Ni substitutional doping energies are substantially lower than in the bulk and that H2removal energies are substantially less. Nickel doping will improve the dehydrogenation thermodynamics and kinetics of MgH2clusters. © 2013 American Chemical Society. | - |
dc.language | eng | - |
dc.relation.ispartof | Journal of Physical Chemistry C | - |
dc.title | MgH<inf>2</inf> dehydrogenation thermodynamics: Nanostructuring and transition metal doping | - |
dc.type | Article | - |
dc.description.nature | link_to_subscribed_fulltext | - |
dc.identifier.doi | 10.1021/jp3117648 | - |
dc.identifier.scopus | eid_2-s2.0-84878366711 | - |
dc.identifier.volume | 117 | - |
dc.identifier.issue | 21 | - |
dc.identifier.spage | 10883 | - |
dc.identifier.epage | 10891 | - |
dc.identifier.eissn | 1932-7455 | - |
dc.identifier.isi | WOS:000319896700002 | - |
dc.identifier.issnl | 1932-7447 | - |