Polarization- and azimuth-resolved infrared spectroscopy of water on TiO 2(110): Anisotropy and the hydrogen-bonding network

Greg A. Kimmel; Marcel Baer; Nikolay G. Petrik; Joost Vandevondele; Roger Rousseau; Christopher J. Mundy

doi:10.1021/jz3001079

Polarization- and azimuth-resolved infrared spectroscopy of water on TiO ₂(110): Anisotropy and the hydrogen-bonding network

Greg A. Kimmel, Marcel Baer, Nikolay G. Petrik, Joost Vandevondele, Roger Rousseau, Christopher J. Mundy

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Abstract

We have investigated the structure and dynamics of thin water films adsorbed on TiO ₂(110) using infrared reflection-absorption spectroscopy (IRAS) and ab initio molecular dynamics. Infrared spectra were obtained for s- and p-polarized light with the plane of incidence parallel to the [001] and [11̄0] azimuths for water coverages ≥ 4 monolayers. The spectra indicate strong anisotropy in the water films. The vibrational densities of states predicted by the ab initio simulations for 1 and 2 monolayer coverages agree well with the observations. The results provide new insight into the structure of water on TiO ₂(110) and resolve a long-standing puzzle regarding the hydrogen bonding between molecules in the first and second monolayers on this surface. The results also demonstrate the capabilities of polarization- and azimuth-resolved IRAS for investigating the structure and dynamics of adsorbates on dielectric substrates.

Original language	English
Pages (from-to)	778-784
Number of pages	7
Journal	Journal of Physical Chemistry Letters
Volume	3
Issue number	6
DOIs	https://doi.org/10.1021/jz3001079
State	Published - Mar 15 2012
Externally published	Yes

Keywords

Catalysis
Interfaces
Surfaces

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10.1021/jz3001079

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title = "Polarization- and azimuth-resolved infrared spectroscopy of water on TiO 2(110): Anisotropy and the hydrogen-bonding network",

abstract = "We have investigated the structure and dynamics of thin water films adsorbed on TiO 2(110) using infrared reflection-absorption spectroscopy (IRAS) and ab initio molecular dynamics. Infrared spectra were obtained for s- and p-polarized light with the plane of incidence parallel to the [001] and [1{\=1}0] azimuths for water coverages ≥ 4 monolayers. The spectra indicate strong anisotropy in the water films. The vibrational densities of states predicted by the ab initio simulations for 1 and 2 monolayer coverages agree well with the observations. The results provide new insight into the structure of water on TiO 2(110) and resolve a long-standing puzzle regarding the hydrogen bonding between molecules in the first and second monolayers on this surface. The results also demonstrate the capabilities of polarization- and azimuth-resolved IRAS for investigating the structure and dynamics of adsorbates on dielectric substrates.",

keywords = "Catalysis, Interfaces, Surfaces",

author = "Kimmel, {Greg A.} and Marcel Baer and Petrik, {Nikolay G.} and Joost Vandevondele and Roger Rousseau and Mundy, {Christopher J.}",

year = "2012",

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doi = "10.1021/jz3001079",

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journal = "Journal of Physical Chemistry Letters",

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T1 - Polarization- and azimuth-resolved infrared spectroscopy of water on TiO 2(110)

T2 - Anisotropy and the hydrogen-bonding network

AU - Kimmel, Greg A.

AU - Baer, Marcel

AU - Petrik, Nikolay G.

AU - Vandevondele, Joost

AU - Rousseau, Roger

AU - Mundy, Christopher J.

PY - 2012/3/15

Y1 - 2012/3/15

N2 - We have investigated the structure and dynamics of thin water films adsorbed on TiO 2(110) using infrared reflection-absorption spectroscopy (IRAS) and ab initio molecular dynamics. Infrared spectra were obtained for s- and p-polarized light with the plane of incidence parallel to the [001] and [11̄0] azimuths for water coverages ≥ 4 monolayers. The spectra indicate strong anisotropy in the water films. The vibrational densities of states predicted by the ab initio simulations for 1 and 2 monolayer coverages agree well with the observations. The results provide new insight into the structure of water on TiO 2(110) and resolve a long-standing puzzle regarding the hydrogen bonding between molecules in the first and second monolayers on this surface. The results also demonstrate the capabilities of polarization- and azimuth-resolved IRAS for investigating the structure and dynamics of adsorbates on dielectric substrates.

AB - We have investigated the structure and dynamics of thin water films adsorbed on TiO 2(110) using infrared reflection-absorption spectroscopy (IRAS) and ab initio molecular dynamics. Infrared spectra were obtained for s- and p-polarized light with the plane of incidence parallel to the [001] and [11̄0] azimuths for water coverages ≥ 4 monolayers. The spectra indicate strong anisotropy in the water films. The vibrational densities of states predicted by the ab initio simulations for 1 and 2 monolayer coverages agree well with the observations. The results provide new insight into the structure of water on TiO 2(110) and resolve a long-standing puzzle regarding the hydrogen bonding between molecules in the first and second monolayers on this surface. The results also demonstrate the capabilities of polarization- and azimuth-resolved IRAS for investigating the structure and dynamics of adsorbates on dielectric substrates.

KW - Catalysis

KW - Interfaces

KW - Surfaces

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U2 - 10.1021/jz3001079

DO - 10.1021/jz3001079

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JF - Journal of Physical Chemistry Letters

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ER -

Polarization- and azimuth-resolved infrared spectroscopy of water on TiO ₂(110): Anisotropy and the hydrogen-bonding network

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Keywords

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