Preprint ISSN 1473 – 4273 Adsorption , Diffusion and Desorption of Chlorine on and from Rutile TiO 2 { 110 } : A Theoretical Investigation


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… (More)

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