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Room temperature bilayer water structures on a rutile TiO2(110) surface: hydrophobic or hydrophilic?

文献类型：期刊论文

作者Qu, Mengyang8,9; Huang, Gang6; Liu, Xinyi7; Nie, Xuechuan8,9; Qi, Chonghai9; Wang, Huabin5; Hu, Jun4,9; Fang, Haiping3; Gao, Yi4,9; Liu, Wei-Tao7
刊名CHEMICAL SCIENCE
出版日期2022-09-14
卷号13期号:35页码:10546-10554
ISSN号2041-6520
DOI10.1039/d2sc02047e
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)
英文摘要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.
资助项目National Natural Science Foundation of China[12022508] ; National Natural Science Foundation of China[12074394] ; National Natural Science Foundation of China[11991062] ; National Natural Science Foundation of China[11674345] ; CAS Scholarship ; Shanghai Supercomputer Center of China
WOS研究方向Chemistry
语种英语
出版者ROYAL SOC CHEMISTRY
WOS记录号WOS:000844794000001
源URL[http://119.78.100.138/handle/2HOD01W0/16533]  
专题中国科学院重庆绿色智能技术研究院
通讯作者Gao, Yi; Liu, Wei-Tao; Francisco, Joseph S.; Wang, Chunlei
作者单位1.Univ Penn, Dept Chem, Philadelphia, PA 19104 USA
2.Univ Penn, Dept Earth & Envimnmental Sci, Philadelphia, PA 19104 USA
3.East China Univ Sci & Technol, Sch Sci, Shanghai 200237, Peoples R China
4.Chinese Acad Sci, fZhangjiang Lab, Interdisplinary Res Ctr, Shanghai Adv Res Inst, Shanghai 201210, Peoples R China
5.Chinese Acad Sci, Chongqing Inst Green & Intelligent Technol, Chongqing 400714, Peoples R China
6.Chinese Acad Sci, Inst Theoret Phys, Zhongguancun East Rd 55, Beijing 100190, Peoples R China
7.Fudan Univ, Dept Phys, Shanghai 200433, Peoples R China
8.Univ Chinese Acad Sci, Beijing 100049, Peoples R China
9.Chinese Acad Sci, Shanghai Inst Appl Phys, Shanghai 201800, Peoples R China
推荐引用方式
GB/T 7714		 Qu, Mengyang,Huang, Gang,Liu, Xinyi,et al. Room temperature bilayer water structures on a rutile TiO2(110) surface: hydrophobic or hydrophilic?[J]. CHEMICAL SCIENCE,2022,13(35):10546-10554.
APA Qu, Mengyang.,Huang, Gang.,Liu, Xinyi.,Nie, Xuechuan.,Qi, Chonghai.,...&Wang, Chunlei.(2022).Room temperature bilayer water structures on a rutile TiO2(110) surface: hydrophobic or hydrophilic?.CHEMICAL SCIENCE,13(35),10546-10554.
MLA Qu, Mengyang,et al."Room temperature bilayer water structures on a rutile TiO2(110) surface: hydrophobic or hydrophilic?".CHEMICAL SCIENCE 13.35(2022):10546-10554.

入库方式： OAI收割

来源：重庆绿色智能技术研究院

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