TY - JOUR
T1 - A shortcut for evaluating activities of TiO2 facets
T2 - Water dissociative chemisorption on TiO2-B (100) and (001)
AU - Liu, Weijia
AU - Wang, Jian Guo
AU - Li, Wei
AU - Guo, Xiaojing
AU - Lu, Linghong
AU - Lu, Xiaohua
AU - Feng, Xin
AU - Liu, Chang
AU - Yang, Zhuhong
PY - 2010/8/21
Y1 - 2010/8/21
N2 - 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 ∼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.
AB - 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 ∼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.
UR - http://www.scopus.com/inward/record.url?scp=77955117574&partnerID=8YFLogxK
U2 - 10.1039/b920128a
DO - 10.1039/b920128a
M3 - 文章
AN - SCOPUS:77955117574
SN - 1463-9076
VL - 12
SP - 8721
EP - 8727
JO - Physical Chemistry Chemical Physics
JF - Physical Chemistry Chemical Physics
IS - 31
ER -