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A density functional theory study of sulphur dioxide adsorption on rutile TiO2 (110)

Zhang, Changjun, Lindan, Philip J. D. (2003) A density functional theory study of sulphur dioxide adsorption on rutile TiO2 (110). Chemical Physics Letters, 373 (1-2). pp. 15-21. ISSN 0009-2614. (doi:10.1016/S0009-2614(03)00530-X) (The full text of this publication is not currently available from this repository. You may be able to access a copy if URLs are provided) (KAR id:11367)

The full text of this publication is not currently available from this repository. You may be able to access a copy if URLs are provided.
Official URL:
https://doi.org/10.1016/S0009-2614(03)00530-X

Abstract

We have performed density functional theory calculations to investigate SO2 adsorption on both ideal and defective TiO2(110) surfaces. In agreement with experiments, we identify SO2-, SO3- and SO4-like adsorption complexes. We also find that adsorption on the defective surface leads to very strong bonding between the molecule and the surface. More importantly, we show that upon adsorption on the defective surface the S hybridization changes from the sp(2) in the isolated molecule to the sp(3) type. We demonstrate that the change is responsible for the formation of stable SO4-like species at high temperature.

Item Type: Article
DOI/Identification number: 10.1016/S0009-2614(03)00530-X
Additional information: 15 ELSEVIER SCIENCE BV 679ZN
Uncontrolled keywords: SO2; SURFACES; TIO2(110)
Subjects: Q Science
Divisions: Divisions > Division of Natural Sciences > Physics and Astronomy
Depositing User: Maggie Francis
Date Deposited: 12 Sep 2008 14:30 UTC
Last Modified: 16 Nov 2021 09:50 UTC
Resource URI: https://kar.kent.ac.uk/id/eprint/11367 (The current URI for this page, for reference purposes)

University of Kent Author Information

Lindan, Philip J. D..

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