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Hydrogen Bonds and Vibrations of Water on (110) Rutile

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Nitin Kumar^†, Sanghamitra Neogi^†, Paul R. C. Kent^‡, Andrei V. Bandura^§, James D. Kubicki, David J. Wesolowski, David Cole and Jorge O. Sofo*^†^#

Department of Physics, Department of Geosciences, and Materials Research Institute, The Pennsylvania State University, University Park, Pennsylvania 16802, Center for Nanophase Materials Sciences and Chemical Sciences Division, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37830, and St. Petersburg State University, St. Petersburg 198504, Russia

J. Phys. Chem. C, 2009, 113 (31), pp 13732–13740

DOI: 10.1021/jp901665e

Publication Date (Web): July 8, 2009

* Corresponding author. E-mail: sofo@psu.edu., †

Department of Physics, The Pennsylvania State University.

, ‡

Center for Nanophase Materials Sciences, Oak Ridge National Laboratory.

, §

St. Petersburg State University.

Department of Geosciences, The Pennsylvania State University.

Chemical Sciences Division, Oak Ridge National Laboratory.

, #

Materials Research Institute, The Pennsylvania State University.

Section:

Optical, Electron, and Mass Spectroscopy and Other Related Properties

Abstract

We study the relation between the hydrogen bonding and the vibrational frequency spectra of water on the (110) surface of rutile (α-TiO₂) 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.

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This article has been cited by 3 ACS Journal articles (3 most recent appear below).

Heat Capacity Studies of Surface Water Confined on Cassiterite (SnO₂) Nanoparticles
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The Journal of Physical Chemistry C2012 Article ASAP
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  Heat capacities have been measured on a series of 2, 6, 11, and 20 nm SnO2 nanoparticles with varying amounts of surface water as well as on a bulk parent material, in the temperature range from 2 to 300 K. By subtracting the heat capacity values for 2 nm ...
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Influence of Particle Size and Water Coverage on the Thermodynamic Properties of Water Confined on the Surface of SnO₂ Cassiterite Nanoparticles
Elinor C. Spencer, Nancy L. Ross, Stewart F. Parker, Alexander I. Kolesnikov, Brian F. Woodfield, Kellie Woodfield, Mckay Rytting, Juliana Boerio-Goates, and Alexandra Navrotksy
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  Inelastic neutron scattering (INS) data for SnO2 nanoparticles of three different sizes and varying hydration levels are presented. Data were recorded on five nanoparticle samples that had the following compositions: 2 nm SnO2·0.82H2O, 6 nm SnO2·0.055H2O, ...
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Ultrafast Interfacial Proton-Coupled Electron Transfer
Hrvoje Petek and Jin Zhao
Chemical Reviews2010 110 (12), 7082-7099
- Ultrafast Interfacial Proton-Coupled Electron Transfer
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History

Published In Issue August 06, 2009
Article ASAPJuly 08, 2009
Received: February 23, 2009
Revised: May 15, 2009

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Article

Hydrogen Bonds and Vibrations of Water on (110) Rutile

Abstract

Citing Articles

Heat Capacity Studies of Surface Water Confined on Cassiterite (SnO₂) Nanoparticles

Heat Capacity Studies of Surface Water Confined on Cassiterite (SnO₂) Nanoparticles

Influence of Particle Size and Water Coverage on the Thermodynamic Properties of Water Confined on the Surface of SnO₂ Cassiterite Nanoparticles

Influence of Particle Size and Water Coverage on the Thermodynamic Properties of Water Confined on the Surface of SnO₂ Cassiterite Nanoparticles

Ultrafast Interfacial Proton-Coupled Electron Transfer