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

Abstract

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.


Keywords: density functional theory (DFT), nanoparticles, quantum chemistry,

Associated Projects: Quantum Chemistry and Nanoparticles

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