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Updated: Apr 30, 2026

Probing the Structure and Dynamics of Interfacial Water with Scanning Tunneling Microscopy and Spectroscopy
Published on: May 27, 2018
Deciphering the hydrophilic behavior and vibrational characteristics of the θ-Al2O3(010) surface
Wanxiang Yang1, Mei Zheng1,2, Wei Lin1,3
1State Key Laboratory of Photocatalysis on Energy and Environment, College of Chemistry, Fuzhou University, Fuzhou 350108, China. wlin@fzu.edu.cn.
Abstract:
One of the long-term goals of catalysis is to clarify and understand structure-function relationships. In this work, hydrophilicity of the θ-Al2O3 surface is simulated. The results show sustained H2O/OH adsorption at unsaturated Al sites on the thermodynamically stable θ-Al2O3(010) surface. Furthermore, the multilayer water-covered (010) surface, which possesses highly stable -OH groups, was simulated using ab initio molecular dynamics simulations for modeling surface hydroxylation, and also shows a dynamic proton transfer process. Finally, the infrared vibrational characteristics of the hydroxylated θ-Al2O3 surface were analyzed by using atomic velocity autocorrelation functions and vibrational density of states to determine the structure of the (010) surface, which provides valuable guidance for understanding the hydroxylated θ-Al2O3 catalysts.
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