Journal
LANGMUIR
Volume 30, Issue 49, Pages 14832-14840Publisher
AMER CHEMICAL SOC
DOI: 10.1021/la5037426
Keywords
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Funding
- University of Oklahoma
- State Key Laboratory of Materials-Oriented Chemical Engineering
- U.S. National Science Foundation (NSF) [CBET-1133066, CHE-1012780]
- National Natural Science Foundation of China [21136004]
- 973 project [2013CB733501]
- Direct For Mathematical & Physical Scien
- Division Of Chemistry [1012780] Funding Source: National Science Foundation
- Div Of Chem, Bioeng, Env, & Transp Sys
- Directorate For Engineering [1133066] Funding Source: National Science Foundation
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The behavior of surface water, especially the adsorption and dissociation characteristics, is a key to understanding and promoting photocatalytic and biomedical applications of titanium dioxide materials. Using molecular dynamics simulations with the ReaxFF force field, we study the interactions between water and five different TiO2 surfaces that are of interest to both experiments and theoretical calculations. The results show that TiO2 surfaces demonstrate different reactivities for water dissociation [rutile (011) > TiO2-B (100) > anatase (001) > rutile (110)], and there is no water dissociation observed on the TiO2-B (001) surface. The simulations also reveal that the water dissociation and the TiO2 surface chemistry change, and the new surface Ti-OH and O-H functional groups affect the orientation of other near-surface water molecules. On the reactive surface, such as the rutile (110) surface, water dissociated and formed new Ti-OH and O-H bonds on the surface. Those functional groups enhanced the hydrogen bond networking with the near-surface water molecules and their configurations. On the nonreactive TiO2-B (001) surface where no molecular or dissociative water adsorption is observed, near-surface water can also form hydrogen bonds with surface oxygen atoms of TiO2, but their distance to the surface is longer than that on the rutile (011) surface.
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