Nitrogen incorporation into the lattice structure of titania films was proved by XPS measurements.
Quantum chemical calculations were performed to find out the difference in the adsorption of water
molecules onto the pure titania and nitrogen doped titania films. The effect of nitrogen doping on the values
of adsorption energy of water molecules on titania species has been found, as well as a decrease in
adsorption energy, which can be responsible for promotion of their photocatalytic activity The total energy
values of the optimized geometrical structures of different size TiO2 and TiO2(N) cluster models (including
3 to 9 titanium atoms) was calculated by using the density functional theory method (DFT) and the hybrid
B3LYP potential with basis set 6-31G(d, p) by means of the software package PC GAMESS (version FireFly
8.1.0 by A. Granovsky).