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http://hdl.handle.net/2445/137997
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DC Field | Value | Language |
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dc.contributor.author | Stradi, Daniele | - |
dc.contributor.author | Illas i Riera, Francesc | - |
dc.contributor.author | Bromley, Stefan Thomas | - |
dc.date.accessioned | 2019-07-23T10:34:04Z | - |
dc.date.available | 2019-07-23T10:34:04Z | - |
dc.date.issued | 2010-07-21 | - |
dc.identifier.issn | 0031-9007 | - |
dc.identifier.uri | http://hdl.handle.net/2445/137997 | - |
dc.description.abstract | Multicenter bonding is shown to be able to dramatically reduce atomic transport barriers in solids. Theoretical analysis of H atoms in a nanoporous polymorph of ZnO (SOD-ZnO) shows intercage hopping to be aided by four-center bonds which: (i) radically reduce the sterically hindered H-transport barrier to be close to that found in Pd membranes, and (ii) induce p doping. SOD-ZnO is also shown to be thermodynamically favored under triaxial tension and selective for encapsulating weakly perturbed H atoms. Such materials have potential use in atomic transport, control, and purification. | - |
dc.format.extent | 4 p. | - |
dc.format.mimetype | application/pdf | - |
dc.language.iso | eng | - |
dc.publisher | American Physical Society | - |
dc.relation.isformatof | Reproducció del document publicat a: https://doi.org/10.1103/PhysRevLett.105.045901 | - |
dc.relation.ispartof | Physical Review Letters, 2010, vol. 105, num. 4, p. 045901 | - |
dc.relation.uri | https://doi.org/10.1103/PhysRevLett.105.045901 | - |
dc.rights | (c) American Physical Society, 2010 | - |
dc.source | Articles publicats en revistes (Ciència dels Materials i Química Física) | - |
dc.subject.classification | Termodinàmica | - |
dc.subject.classification | Hidrogen | - |
dc.subject.other | Thermodynamics | - |
dc.subject.other | Hydrogen | - |
dc.title | Prospective role of multicenter bonding for efficient and selective hydrogen transport | - |
dc.type | info:eu-repo/semantics/article | - |
dc.type | info:eu-repo/semantics/publishedVersion | - |
dc.identifier.idgrec | 584725 | - |
dc.date.updated | 2019-07-23T10:34:05Z | - |
dc.rights.accessRights | info:eu-repo/semantics/openAccess | - |
Appears in Collections: | Articles publicats en revistes (Ciència dels Materials i Química Física) Articles publicats en revistes (Institut de Química Teòrica i Computacional (IQTCUB)) |
Files in This Item:
File | Description | Size | Format | |
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584725.pdf | 1.27 MB | Adobe PDF | View/Open |
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