Interfacial Adsorption and Electron Properties of Water Molecule/Cluster on Anatase TiO2(101) Surface: Raman and DFT Investigation

• DOI: 10.1021/acs.langmuir.1c02624
• Publication Date: 2022-01-11T18:39:40Z
• Authors: Xianze Meng; Xinran Li; Qinhao Zhang; Runchao Zheng; Liankui Wu; Fahe Cao
• Keywords: Mulliken population analysis

The hydrogen bond network reconstruction at the titanium/water interface was monitored by Raman spectroscopy. In addition, adsorption properties and surface electron of cluster (HBC) configurations were analyzed using energy, work function, Mulliken charge population, density states (DOS) first-principles method based on functional theory (DFT). Our results show that aqueous solution is reconstructed under interaction with anatase TiO2(101) transformation chain free bonds to complex bonds. energy a single water molecule HBC are lowest 1-DD-h (-0.851 eV) 3-D-h-DDA (-1.048 configurations, respectively. Over long term, artificially regulating structure might be an effective general way slow down metal anodic reaction without modification. Furthermore, concentrates bridging oxygen atom, which will active site reaction. It helpful clarify corrosion mechanism titanium spontaneous oxide film/water interface.