Adsorption of Water on Yttria-Stabilized Zirconia

Dominic T. Chaopradith; David O. Scanlon; C. Richard A. Catlow

doi:10.1021/acs.jpcc.5b06825

Adsorption of Water on Yttria-Stabilized Zirconia

Dominic T. Chaopradith, David O. Scanlon, C. Richard A. Catlow^*

^*Corresponding author for this work

Chemistry

Research output: Contribution to journal › Article › peer-review

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.

Original language	English
Pages (from-to)	22526-22533
Number of pages	8
Journal	Journal of Physical Chemistry C
Volume	119
Issue number	39
DOIs	https://doi.org/10.1021/acs.jpcc.5b06825
Publication status	Published - 3 Sept 2015

Bibliographical note

Publisher Copyright:
© 2015 American Chemical Society.

ASJC Scopus subject areas

Electronic, Optical and Magnetic Materials
General Energy
Physical and Theoretical Chemistry
Surfaces, Coatings and Films

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title = "Adsorption of Water on Yttria-Stabilized Zirconia",

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.",

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AU - Chaopradith, Dominic T.

AU - Scanlon, David O.

AU - Catlow, C. Richard A.

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Y1 - 2015/9/3

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AB - 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.

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Adsorption of Water on Yttria-Stabilized Zirconia

Abstract

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