Structure and reactivitu of water layers on defect-free and defective anatase TiO2(101) surfaces

Article Abstract:

The Car-Parrinello molecular dynamics (CPMD) study of multilayer water adsorption on the (101) surface of TiO2 anatase, widely used material in photocatalysis, is presented. The changes in the structure of the adsorbed water while going from a single mono-layer to a bilayer are analyzed and the cases of defect-free and defective surfaces are compared.

Molecular dynamics, Adsorption

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Attraction of iodide ions by the free water surface, revealed by simulations with a polarizable force field based on Drude oscillators

Article Abstract:

The solvation of sodium and iodide ions near the water surface is examined, by simulating a 1.2 M Nal/water slab, polarizable water model, SWM4-DP. The simulations reveal that a double layer is formed close to the free water surface, with the iodide ions located closer to the interface and the sodium ions at a neighboring, interior layer.

Electric properties, Simulation methods, Simulation, Iodides

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