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Hydrogen bonds and vibrations of water on (110) rutile. / Kumar, Nitin; Neogi, Sanghamitra; Kent, Paul R.C.; Bandura, Andrei V.; Kubicki, James D.; Wesolowski, David J.; Cole, David; Sofo, Jorge O.

In: Journal of Physical Chemistry C, Vol. 113, No. 31, 06.08.2009, p. 13732-13740.

Research output: Contribution to journalArticlepeer-review

Harvard

Kumar, N, Neogi, S, Kent, PRC, Bandura, AV, Kubicki, JD, Wesolowski, DJ, Cole, D & Sofo, JO 2009, 'Hydrogen bonds and vibrations of water on (110) rutile', Journal of Physical Chemistry C, vol. 113, no. 31, pp. 13732-13740. https://doi.org/10.1021/jp901665e

APA

Kumar, N., Neogi, S., Kent, P. R. C., Bandura, A. V., Kubicki, J. D., Wesolowski, D. J., Cole, D., & Sofo, J. O. (2009). Hydrogen bonds and vibrations of water on (110) rutile. Journal of Physical Chemistry C, 113(31), 13732-13740. https://doi.org/10.1021/jp901665e

Vancouver

Kumar N, Neogi S, Kent PRC, Bandura AV, Kubicki JD, Wesolowski DJ et al. Hydrogen bonds and vibrations of water on (110) rutile. Journal of Physical Chemistry C. 2009 Aug 6;113(31):13732-13740. https://doi.org/10.1021/jp901665e

Author

Kumar, Nitin ; Neogi, Sanghamitra ; Kent, Paul R.C. ; Bandura, Andrei V. ; Kubicki, James D. ; Wesolowski, David J. ; Cole, David ; Sofo, Jorge O. / Hydrogen bonds and vibrations of water on (110) rutile. In: Journal of Physical Chemistry C. 2009 ; Vol. 113, No. 31. pp. 13732-13740.

BibTeX

@article{e426ec31bb15433f9cb9399aea771c0e,
title = "Hydrogen bonds and vibrations of water on (110) rutile",
abstract = " We study the relation between the hydrogen bonding and the vibrational frequency spectra of water on the (110) surface of rutile (α-TiO 2 ) with three structural layers of adsorbed water. Using ab initio molecular dynamics simulations at 280, 300, and 320 K, we find strong, crystallographically controlled adsorption sites, in general agreement with synchrotron X-ray and classical molecular dynamics simulations. We demonstrate that these sites are produced by strong hydrogen bonds formed between the surface oxygen atoms and the sorbed water molecules. The strength of these bonds is manifested by substantial broadening of the stretching mode vibrational band. The overall vibrational spectrum obtained from our simulations is in good agreement with inelastic neutron scattering experiments. We correlate the vibrational spectrum with different bonds at the surface to transform these vibrational measurements into a spectroscopy of surface interactions.",
author = "Nitin Kumar and Sanghamitra Neogi and Kent, {Paul R.C.} and Bandura, {Andrei V.} and Kubicki, {James D.} and Wesolowski, {David J.} and David Cole and Sofo, {Jorge O.}",
year = "2009",
month = aug,
day = "6",
doi = "10.1021/jp901665e",
language = "English",
volume = "113",
pages = "13732--13740",
journal = "Journal of Physical Chemistry C",
issn = "1932-7447",
publisher = "American Chemical Society",
number = "31",

}

RIS

TY - JOUR

T1 - Hydrogen bonds and vibrations of water on (110) rutile

AU - Kumar, Nitin

AU - Neogi, Sanghamitra

AU - Kent, Paul R.C.

AU - Bandura, Andrei V.

AU - Kubicki, James D.

AU - Wesolowski, David J.

AU - Cole, David

AU - Sofo, Jorge O.

PY - 2009/8/6

Y1 - 2009/8/6

N2 - We study the relation between the hydrogen bonding and the vibrational frequency spectra of water on the (110) surface of rutile (α-TiO 2 ) with three structural layers of adsorbed water. Using ab initio molecular dynamics simulations at 280, 300, and 320 K, we find strong, crystallographically controlled adsorption sites, in general agreement with synchrotron X-ray and classical molecular dynamics simulations. We demonstrate that these sites are produced by strong hydrogen bonds formed between the surface oxygen atoms and the sorbed water molecules. The strength of these bonds is manifested by substantial broadening of the stretching mode vibrational band. The overall vibrational spectrum obtained from our simulations is in good agreement with inelastic neutron scattering experiments. We correlate the vibrational spectrum with different bonds at the surface to transform these vibrational measurements into a spectroscopy of surface interactions.

AB - We study the relation between the hydrogen bonding and the vibrational frequency spectra of water on the (110) surface of rutile (α-TiO 2 ) with three structural layers of adsorbed water. Using ab initio molecular dynamics simulations at 280, 300, and 320 K, we find strong, crystallographically controlled adsorption sites, in general agreement with synchrotron X-ray and classical molecular dynamics simulations. We demonstrate that these sites are produced by strong hydrogen bonds formed between the surface oxygen atoms and the sorbed water molecules. The strength of these bonds is manifested by substantial broadening of the stretching mode vibrational band. The overall vibrational spectrum obtained from our simulations is in good agreement with inelastic neutron scattering experiments. We correlate the vibrational spectrum with different bonds at the surface to transform these vibrational measurements into a spectroscopy of surface interactions.

UR - http://www.scopus.com/inward/record.url?scp=68749115257&partnerID=8YFLogxK

U2 - 10.1021/jp901665e

DO - 10.1021/jp901665e

M3 - Article

AN - SCOPUS:68749115257

VL - 113

SP - 13732

EP - 13740

JO - Journal of Physical Chemistry C

JF - Journal of Physical Chemistry C

SN - 1932-7447

IS - 31

ER -

ID: 43149357