Hydroxylation of Rutile TiO${}_2$ (110) Surface Enhancing Its Reducing Power for Photocatalysis

Abstract

Hydroxylation of the rutile TiO${}_2$ (110) surface has attracted much attention as the excess unpaired electrons introduced by hydroxyls play a critical role in surface chemistry and photocatalysis process of this material. In this work, based on density functional theory calculations with the Hubbard U correction, the electronic structures of the hydroxylated TiO${}_2$ (110) surfaces have been studied. One interesting effect is found that the hydroxylation can elevate band edges of TiO${}_2$, and thus can enhance its reducing power for photocatalysis. The underlying physical mechanism for such shifts of the band edges are associated with the electric dipoles arising from the hydroxyl groups on the surface.

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References in corpus (1)

• Composition, structure, and stability of the rutile TiO_2(110) surface: oxygen depletion, hydroxylation, hydrogen migration and water adsorption

Cited by in corpus (5)

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• Photocatalytic Behavior of Fluorinated Rutile TiO${}_2$(110) Surface: Understanding from the Band Model
• Improving photocatalytic activity of TiO${}_2$ through reduction
• Translating XPS Measurement Procedure for Band Alignment into Reliable Ab-initio Calculation Method