Water interactions with terminal hydroxyls on TiO2(110)

Yingge Du; N. Aaron Deskins; Zhenrong Zhang; Zdenek Dohnalek; Michel Dupuis; Igor Lyubinetsky

doi:10.1021/jp1036876

Water interactions with terminal hydroxyls on TiO₂(110)

Yingge Du, N. Aaron Deskins, Zhenrong Zhang, Zdenek Dohnalek, Michel Dupuis, Igor Lyubinetsky

Pacific Northwest National Laboratory

Research output: Contribution to journal › Article › peer-review

30 Citations (Scopus)

Abstract

A combination of scanning tunneling microscopy and density functional theory has been used to investigate the interactions between water molecules and terminal hydroxyls (OH_t's) adsorbed on the TiO₂(110) surface at 300 K. We show that OH_t's have a significant effect on the water reactivity. Two distinctive reaction pathways are unraveled depending on the whether H₂O and OH_t are on the same or adjacent Ti rows. The underlying reaction mechanisms involve proton transfer from H ₂O to OH_t leading to the formation of new H₂O molecules, accompanied by O scrambling and along- or across-row apparent motion of OH_t's.

Original language	English
Pages (from-to)	17080-17084
Number of pages	5
Journal	Journal of Physical Chemistry C
Volume	114
Issue number	40
DOIs	https://doi.org/10.1021/jp1036876
Publication status	Published - Oct 14 2010

ASJC Scopus subject areas

Electronic, Optical and Magnetic Materials
Energy(all)
Physical and Theoretical Chemistry
Surfaces, Coatings and Films

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abstract = "A combination of scanning tunneling microscopy and density functional theory has been used to investigate the interactions between water molecules and terminal hydroxyls (OHt's) adsorbed on the TiO2(110) surface at 300 K. We show that OHt's have a significant effect on the water reactivity. Two distinctive reaction pathways are unraveled depending on the whether H2O and OHt are on the same or adjacent Ti rows. The underlying reaction mechanisms involve proton transfer from H 2O to OHt leading to the formation of new H2O molecules, accompanied by O scrambling and along- or across-row apparent motion of OHt's.",

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AU - Du, Yingge

AU - Deskins, N. Aaron

AU - Zhang, Zhenrong

AU - Dohnalek, Zdenek

AU - Dupuis, Michel

AU - Lyubinetsky, Igor

PY - 2010/10/14

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N2 - A combination of scanning tunneling microscopy and density functional theory has been used to investigate the interactions between water molecules and terminal hydroxyls (OHt's) adsorbed on the TiO2(110) surface at 300 K. We show that OHt's have a significant effect on the water reactivity. Two distinctive reaction pathways are unraveled depending on the whether H2O and OHt are on the same or adjacent Ti rows. The underlying reaction mechanisms involve proton transfer from H 2O to OHt leading to the formation of new H2O molecules, accompanied by O scrambling and along- or across-row apparent motion of OHt's.

AB - A combination of scanning tunneling microscopy and density functional theory has been used to investigate the interactions between water molecules and terminal hydroxyls (OHt's) adsorbed on the TiO2(110) surface at 300 K. We show that OHt's have a significant effect on the water reactivity. Two distinctive reaction pathways are unraveled depending on the whether H2O and OHt are on the same or adjacent Ti rows. The underlying reaction mechanisms involve proton transfer from H 2O to OHt leading to the formation of new H2O molecules, accompanied by O scrambling and along- or across-row apparent motion of OHt's.

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