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Please use this identifier to cite or link to this item: https://hdl.handle.net/2445/137997
Prospective role of multicenter bonding for efficient and selective hydrogen transport
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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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STRADI, Daniele, ILLAS I RIERA, Francesc and BROMLEY, Stefan Thomas. Prospective role of multicenter bonding for efficient and selective hydrogen transport. Physical Review Letters. 2010. Vol. 105, num. 4, pags. 045901. ISSN 0031-9007. [consulted: 15 of October of 2026]. Available at: https://hdl.handle.net/2445/137997