Please use this identifier to cite or link to this item:
http://hdl.handle.net/2445/137997
Title: | Prospective role of multicenter bonding for efficient and selective hydrogen transport |
Author: | Stradi, Daniele Illas i Riera, Francesc Bromley, Stefan Thomas |
Keywords: | Termodinàmica Hidrogen Thermodynamics Hydrogen |
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. |
Note: | Reproducció del document publicat a: https://doi.org/10.1103/PhysRevLett.105.045901 |
It is part of: | Physical Review Letters, 2010, vol. 105, num. 4, p. 045901 |
URI: | http://hdl.handle.net/2445/137997 |
Related resource: | https://doi.org/10.1103/PhysRevLett.105.045901 |
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)) |
Files in This Item:
File | Description | Size | Format | |
---|---|---|---|---|
584725.pdf | 1.27 MB | Adobe PDF | View/Open |
Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.