About the Nitrogen Location in Nanocrystalline N-Doped TiO₂: Combined DFT and EXAFS Approach

Abstract

N-doped titanium dioxide is one of the most promising materials for photocatalysis in the visible region. The exact location of nitrogen in the host lattice is still under debate. Here, we synthesized a series of N-doped titania nanoparticles. Average Ti nearest neighbors distances were obtained from EXAFS experiments and compared with DFT calculations at different levels of theory. The comparison shows that N substitutes oxygen at low levels of doping, whereas oxygen vacancy creation is observed at higher dopant concentrations. Overall, this article illustrates a general method for bulk characterization based on DFT and EXAFS approaches, which can be extended to several systems.