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Title: Prospective role of multicenter bonding for efficient and selective hydrogen transport
Author: Stradi, Daniele
Illas i Riera, Francesc
Bromley, Stefan Thomas
Keywords: Termodinàmica
Issue Date: 21-Jul-2010
Publisher: American Physical Society
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.
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It is part of: Physical Review Letters, 2010, vol. 105, num. 4, p. 045901
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ISSN: 0031-9007
Appears in Collections:Articles publicats en revistes (Ciència dels Materials i Química Física)
Articles publicats en revistes (Institut de Química Teòrica i Computacional (IQTCUB))

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