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

Adsorption, Diffusion and Desorption of Chlorine on and from Rutile TiO2{110}: a Theoretical Investigation. Inderwildi, O.R., Kraft, M.: ChemPhysChem, 2007, 8[3], 444-51

Figure 1

Diffusivity of Co in rutile as a function of

temperature and O partial pressure

a: parallel to c-axis, PO2 = 0.002atm, 50ppm Al, b: parallel to c-axis, PO2 = 0.21atm, 50ppm Al, c: parallel to c-axis, PO2 = 0.0001atm, 160ppm Al, d: parallel to c-axis, PO2 = 0.21atm, 160ppm Al, e: perpendicular to c-axis, PO2 = 0.002atm, 50ppm Al