Adsorption, diffusion and desorption of chlorine on and from rutile TiO2{110}: a theoretical investigation. |
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| Authors: | Oliver R Inderwildi Markus Kraft |
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| Affiliation: | Department of Chemical Engineering, University of Cambridge, New Museums Site, Pembroke Street, Cambridge CB2 3RA, UK. ori20@cam.ac.uk |
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| 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. |
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| Keywords: | chlorine density functional calculations nanoparticles surface chemistry titanium dioxide |
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