Technical Report 43, c4e-Preprint Series, Cambridge

Adsorption, Diffusion and Desorption of Chlorine on and from Rutile TiO2{110}: A Theoretical Investigation

ref: Technical Report 43, c4e-Preprint Series, Cambridge

Associated Themes: Quantum Chemistry and Nanoparticles

Abstract

Herein, the adsorption, diffusion and desorption of chlorine on and from stoichiometric, reduced and partially-reduced (defective) rutile TiO2{110} is investigated using ab-initio density functional theory (DFT) calculations. Theoretical results are compared to experimental investigations and microkinetic simulations based on DFT values are then used to verify the diffusion mechanisms assumed in those experimental investigations.

Material from this preprint has been published in: Chem Phys Chem 8, 444-451, (2007)

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