A shortcut for evaluating activities of TiO2 facets: water dissociative chemisorption on TiO2-B (100) and (001)
Literature Information
Weijia Liu, Jian-guo Wang, Wei Li, Xiaojing Guo, Linghong Lu, Xiaohua Lu, Xin Feng, Chang Liu, Zhuhong Yang
By means of density functional theory (DFT) calculations, we study the water adsorption behavior on two common surfaces, (001) and (100) TiO2-B, which maintains the monoclinic structure as high as ∼550 °C or higher in ambient conditions. The two surfaces show totally different activity for water dissociation. The dissociative chemisorption of water on TiO2-B (100) is identified at both submonolayer and monolayer coverages, which indicates considerable reactivity. In contrast, the non-dissociative molecular adsorption of water is the most stable state on TiO2-B (001) which suggests no special activity. Furthermore, we compare the structural features of different surfaces with diverse crystal structures, such as rutile, anatase, brookite, TiO2-B etc. Keeping a close eye on the exposed atoms on the surface, we conclude a more general criterion for a quick evaluation of reactivities of different TiO2 surfaces merely based on local surface structure features.
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