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Room temperature bilayer water structures on a rutile TiO2(110) surface: hydrophobic or hydrophilic?
Qu, Mengyang1,2; Huang, Gang4; Liu, Xinyi3; Nie, Xuechuan1,2; Qi, Chonghai1; Wang, Huabin5; Hu, Jun1,6; Fang, Haiping7; Gao, Yi1,6; Liu, Wei-Tao3
2022-09-14
摘要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.
DOI10.1039/d2sc02047e
发表期刊CHEMICAL SCIENCE
ISSN2041-6520
卷号13期号:35页码:10546-10554
通讯作者Gao, Yi(gaoyi@sinap.ac.cn) ; Liu, Wei-Tao(wtliu@fudan.edu.cn) ; Francisco, Joseph S.(frjoseph@sas.upenn.edu) ; Wang, Chunlei(wangchunlei@zjlab.org.cn)
收录类别SCI
WOS记录号WOS:000844794000001
语种英语