Adsorption, diffusion and desorption of chlorine on and from rutile TiO2{110}: A theoretical investigation

作者：Inderwildi Oliver R^*; Kraft Markus

来源：ChemPhysChem, 2007, 8(3): 444-451.

DOI：10.1002/cphc.200600653

• chlorine
• density functional calculations
• nanoparticles
• surface chemistry
• titanium dioxide

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.

• 出版日期2007-2-19