Room temperature bilayer water structures on a rutile TiO2(110) surface: hydrophobic or hydrophilic?
MY Qu and G Huang and XY Liu and XC Nie and CH Qi and HB Wang and J Hu and HP Fang and Y Gao and WT Liu and JS Francisco and CL Wang, CHEMICAL SCIENCE, 13, 10546-10554 (2022).
The lack of understanding of the molecular-scale water adsorbed on TiO2 surfaces under ambient conditions has become a major obstacle for solving the long-time scientific and applications issues, such as the photo-induced wetting phenomenon and designing novel advanced TiO2-based materials. Here, with the molecular dynamics simulation, we identified an ordered water bilayer structure with a two-dimensional hydrogen bonding network on a rutile TiO2(110) surface at ambient temperature, corroborated by vibrational sum-frequency generation spectroscopy. The reduced number of hydrogen bonds between the water bilayer and water droplet results in a notable water contact angle (25 +/- 5 degrees) of the pristine TiO2 surface. This surface hydrophobicity can be enhanced by the adsorption of the formate/acetate molecules, and diminishes with dissociated H2O molecules. Our new physical framework well explained the long-time controversy on the origin of the hydrophobicity/hydrophilicity of the TiO2 surface, thus help understanding the efficiency of TiO2 devices in producing electrical energy of solar cells and the photo- oxidation of organic pollutants.
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