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American Physical Society, Physical Review Letters, 4(105)

DOI: 10.1103/physrevlett.105.045901

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Prospective Role of Multicenter Bonding for Efficient and Selective Hydrogen Transport

Journal article published in 2010 by Daniele Stradi ORCID, Francesc Illas, Stefan T. Bromley ORCID
This paper is available in a repository.
This paper is available in a repository.

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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.