• CPC-8-444-451

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

Reference: Chem Phys Chem 8, 444-451, (2007)


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

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