Effect of nitrogen doping on the spatial and electronic structure of TiO2 thin films and on the efficiency of water molecules adsorption onto their surfaces
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).
nitrogen doped titania, electronic structure, XPS spectra, water adsorption
Effect of nitrogen doping on the spatial and electronic structure of TiO2 thin films and on the efficiency of water molecules adsorption onto their surfaces / O. Smirnova, A. Grebenyuk, O. Linnik, N. Chorna, V. Lobanov. // Наукові записки НаУКМА. - 2016. - Т. 183 : Хімічні науки і технології. - С. 67-72.