Stradi, DanieleIllas i Riera, FrancescBromley, Stefan Thomas2019-07-232019-07-232010-07-210031-9007https://hdl.handle.net/2445/137997Multicenter 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.4 p.application/pdfeng(c) American Physical Society, 2010TermodinàmicaHidrogenThermodynamicsHydrogeninfo:eu-repo/semantics/article5847252019-07-23info:eu-repo/semantics/openAccess