title: A shortcut for evaluating activities of TiO2 facets: water dissociative chemisorption on TiO2-B (100) and (001).
abstract: By means of density functional theory (DFT) calculations, we study the water adsorption behavior on two common surfaces, (001) and (100) TiO(2)-B, which maintains the monoclinic structure as high as approximately 550 degrees C or higher in ambient conditions. The two surfaces show totally different activity for water dissociation. The dissociative chemisorption of water on TiO(2)-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 TiO(2)-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, TiO(2)-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 TiO(2) surfaces merely based on local surface structure features.
authors.affiliation: State Key Laboratory of Materials-Oriented Chemical Engineering, Nanjing University of Technology, Nanjing, 210009, China.
authors.forename: Weijia
authors.initials: W
authors.lastname: Liu
authors.forename: Jian-guo
authors.initials: JG
authors.lastname: Wang
authors.forename: Wei
authors.initials: W
authors.lastname: Li
authors.forename: Xiaojing
authors.initials: X
authors.lastname: Guo
authors.forename: Linghong
authors.initials: L
authors.lastname: Lu
authors.forename: Xiaohua
authors.initials: X
authors.lastname: Lu
authors.forename: Xin
authors.initials: X
authors.lastname: Feng
authors.forename: Chang
authors.initials: C
authors.lastname: Liu
authors.forename: Zhuhong
authors.initials: Z
authors.lastname: Yang