TY  - JOUR
EP  - 22533
AV  - public
SP  - 22526
VL  - 119
Y1  - 2015/10/01/
TI  - Adsorption of water on yttria-stabilized zirconia
N1  - © 2015 American Chemical Society. 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.
IS  - 39
SN  - 1932-7447
UR  - http://dx.doi.org/10.1021/acs.jpcc.5b06825
ID  - discovery1473163
N2  - 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.
A1  - Chaopradith, DT
A1  - Scanlon, DO
A1  - Catlow, CRA
JF  - Journal of Physical Chemistry C
ER  -