A shortcut for evaluating activities of TiO2 facets: water dissociative chemisorption on TiO2-B (100) and (001)

Literature Information

Publication Date 2010-06-16
DOI 10.1039/B920128A
Impact Factor 3.676
Authors

Weijia Liu, Jian-guo Wang, Wei Li, Xiaojing Guo, Linghong Lu, Xiaohua Lu, Xin Feng, Chang Liu, Zhuhong Yang


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Abstract

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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Source Journal

Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
CiteScore: 5.5
Self-citation Rate: 10.3%
Articles per Year: 3036

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.

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