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Adsorption, Diffusion and Desorption of Chlorine on and from Rutile TiO 2 {110}: A Theoretical Investigation
Author(s) -
Inderwildi Oliver R.,
Kraft Markus
Publication year - 2007
Publication title -
chemphyschem
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.016
H-Index - 140
eISSN - 1439-7641
pISSN - 1439-4235
DOI - 10.1002/cphc.200600653
Subject(s) - adsorption , diffusion , rutile , density functional theory , desorption , chlorine , ab initio , stoichiometry , chemistry , ab initio quantum chemistry methods , computational chemistry , inorganic chemistry , chemical physics , thermodynamics , materials science , molecule , organic chemistry , physics
The adsorption, diffusion and desorption of chlorine on and from stoichiometric, reduced and partially reduced (defective) rutile TiO 2 {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.