Combined DFT/Spectroscopic Studies of Species Interacting with TiO_2 Support

摘要

The exact nature of the MoxOy species deposited on titania is not yet completely elucidated. DFT calculations give the nature and the geometries of the most stables species, depending on the TiC>2 surfaces and on the hydration conditions. For each structure, the vibrational features (Raman and IR) can be calculated to allow the assignment of the Raman lines and the IR bands of the catalysts recorded under in situ and operando conditions during the reaction of conversion of methanol. A structure of the active site can, in this way, be proposed.