Organization and Dynamics of Water on Titania Surfaces
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MRS Advances © 2019 Materials Research Society DOI: 10.1557/adv.2019.384
Organization and Dynamics of Water on Titania Surfaces Srinivas C. Mushnoori1,*, Leebyn Chong2,* and Meenakshi Dutt 1 1
Department of Chemical and Biochemical Engineering, Rutgers, The State University of New Jersey, Piscataway, New Jersey 08854
2
United States Department of Energy, National Energy Technology Laboratory, 626 Cochrans Mill Road, P.O. Box 10940, Pittsburgh, PA 15219
* equal contributions
ABSTRACT Given the potential of Titanium Dioxide in diverse areas including alternative energy, drug delivery and protein adsorption, it is imperative that the underlying mechanism of surfacewater interactions be thoroughly understood. Interaction lifetimes between the surface and the surface-adjacent water molecules have a major bearing on interfacial behaviour. Our study employs Molecular Dynamics simulations to understand interfacial interactions of water with a Titanium Dioxide surface, with focus on these interfacial interaction lifetimes. Two polymorphs of Titanium Dioxide, Anatase (101) and Rutile (110) are studied.
Introduction The abundance, low cost, non-toxicity, high chemical and thermal inertia of Titanium dioxide (TiO2) makes it an attractive choice for a wide range of applications. These applications include pigments, thin films 1-3, optics4, electronics5, photochemical degradation of organic compounds6-11 for air/water treatment, protein adsorption 12, in biomedical and biosensing applications and photocatalytic water splitting in alternative energy sources13-16. Of specific interest is the interactions underlying the adsorption of water on TiO2. Experimental studies on the phenomenon of interfacial adsorption of water on Titanium Dioxide have primarily focused on the photoactivity of Titanium dioxide. Water dissociation17, water treatment18 , and anti-microbial surfaces19 have been reported as interesting applications of this phenomenon. Investigations have been performed to highlight the underlying mechanisms of this phenomenon. Secondary ion mass spectrometry studies under ultrahigh vacuum20 have provided insight on the surface
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stoichiometry of the hydroxylated layer of Titania surfaces in presence of water. Mechanistic studies have also been performed 21 on the pH-dependence of the orientation of water molecules near the surface. However, experimental techniques are constrained by their ability to resolve interfacial interactions at the atomistic/molecular scale. Hence, experimental approaches are unable to provide insight into the various mechanisms and processes underlying the adsorption of water on TiO2. This gap can be addressed by computational approaches. Computational approaches have been employed to probe the interfacial interactions between bare titania and water. Curr
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