A density functional theory study of the coadsorption of water and oxygen on TiO2(110)

Zhang, Changjun and Lindan, Philip J. D. (2004) A density functional theory study of the coadsorption of water and oxygen on TiO2(110). Journal of Chemical Physics, 121 (8). pp. 3811-3815. ISSN 0021-9606. (The full text of this publication is not available from this repository)

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Abstract

The behavior of adsorbed water on oxides is of fundamental interest in many areas. Despite considerable attention received recently, our understanding of water chemistry is still short of needs and expectations, particularly on the topic of the coadsorption of water and other species. In this study we carry out density functional theory calculations to investigate the coadsorption of water and oxygen on the TiO2(110) surface. We show that oxygen exerts profound influences on the water adsorption, altering the mechanism of water dissociation. On the one hand, the possible dissociation route along [-110] is prohibited due to the weakening of the H bond between water and the lattice bridging oxygen in the presence of the coadsorbed oxygen, and on the other hand the coadsorbed oxygen induces dissociation along [001]. These results lead to a consistent interpretation of experiments. Furthermore, several possible final states and the related formation mechanisms are discussed in detail.

Item Type: Article
Additional information: 25 AMER INST PHYSICS 845HY
Subjects: Q Science
Divisions: Faculties > Science Technology and Medical Studies > School of Physical Sciences
Depositing User: Maggie Francis
Date Deposited: 03 Oct 2008 15:10
Last Modified: 07 Apr 2014 10:28
Resource URI: http://kar.kent.ac.uk/id/eprint/11369 (The current URI for this page, for reference purposes)
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