Abstract
In this chapter, I will discuss the study of the structure and dynamics of water-TiO2 interface. The interfacial structure of water in contact with TiO2 is the key to understand the mechanism of photocatalytic water dissociation as well as photoinduced superhydrophilicity. I investigate the interfacial molecular structure of water at the surface of anatase TiO2, using phase sensitive sum frequency generation spectroscopy together with spectra simulation using ab initio molecular dynamic trajectories. I identify two oppositely oriented, weakly and strongly hydrogen-bonded sub-ensembles of O–H groups at the superhydrophilic UV-irradiated TiO2 surface. The water molecules with weakly hydrogen bonded O–H groups are chemisorbed, i.e. form hydroxyl groups, at the TiO2 surface with their hydrogen atoms pointing towards bulk water.
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