Prospective role of multicenter bonding for efficient and selective hydrogen transport
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 barr...
| Autores: | , , |
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| Tipo de recurso: | artículo |
| Estado: | Versión publicada |
| Fecha de publicación: | 2010 |
| País: | España |
| Institución: | Varias* (Consorci de Biblioteques Universitáries de Catalunya, Centre de Serveis Científics i Acadèmics de Catalunya) |
| Repositorio: | Recercat. Dipósit de la Recerca de Catalunya |
| OAI Identifier: | oai:recercat.cat:2445/137997 |
| Acceso en línea: | https://hdl.handle.net/2445/137997 |
| Access Level: | acceso abierto |
| Palabra clave: | Termodinàmica Hidrogen Thermodynamics Hydrogen |
| Sumario: | 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. |
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