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Structure and Dynamics of Water-TiO2 Interface

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Structures and Dynamics of Interfacial Water

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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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Authors and Affiliations

  1. International Center for Quantum Materials, School of Physics, Peking University, Beijing, China

    Fujie Tang

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  1. Fujie Tang
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Correspondence to Fujie Tang .

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Tang, F. (2019). Structure and Dynamics of Water-TiO2 Interface. In: Structures and Dynamics of Interfacial Water. Springer Theses. Springer, Singapore. https://doi.org/10.1007/978-981-13-8965-8_6

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