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Adsorption of water on yttria-stabilized zirconia

Chaopradith, Dominic T., Scanlon, David O. and Catlow, Charles Richard 2015. Adsorption of water on yttria-stabilized zirconia. Journal of Physical Chemistry C 119 (39) , pp. 22526-22533. 10.1021/acs.jpcc.5b06825

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Abstract

Water adsorption on the cubic (111) surface of yttria-stabilized zirconia (YSZ) was investigated using density functional theory calculations. Relaxation of atomic positions away from ideal cubic lattice sites, in particular of the oxygen anion sublattice, is observed on including both phase-stabilizing dopants and water adsorption. A large slab model has been used to explore the effects of extended relaxation throughout the anionic sublattice and the role of vacancy–vacancy interactions on water adsorption. Dissociative adsorption of water to fill a surface vacancy site, accompanied by concerted oxygen movement in the vacancy cluster region of the slab, leads to a very strong adsorption of −2.20 eV, blocking surface sites for oxygen activation. We show that the use of larger slab models leads to a more detailed representation of the YSZ surface system.

Item Type: Article
Date Type: Publication
Status: Published
Schools: Chemistry
Subjects: Q Science > QD Chemistry
Additional Information: ACS AuthorChoice - This is an open access article published under a Creative Commons Attribution (CC-BY) License, which permits unrestricted use, distribution and reproduction in any medium, provided the author and source are cited.
Publisher: American Chemical Society
Date of First Compliant Deposit: 30 March 2016
Last Modified: 04 Jun 2017 08:44
URI: http://orca-mwe.cf.ac.uk/id/eprint/83845

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