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