%0 Journal Article
%A Futera, Zdenek
%A English, Niall J.
%D 2016
%T Electric-Field Effects on Adsorbed-Water Structural
and Dynamical Properties at Rutile- and Anatase-TiO2 Surfaces
%U https://acs.figshare.com/articles/journal_contribution/Electric-Field_Effects_on_Adsorbed-Water_Structural_and_Dynamical_Properties_at_Rutile-_and_Anatase-TiO_sub_2_sub_Surfaces/3759000
%R 10.1021/acs.jpcc.6b01907.s001
%2 https://acs.figshare.com/ndownloader/files/5864853
%K Adsorbed-Water Structural
%K titanium atoms
%K hydrogen-bond lifetime
%K bulklike water
%K IR spectra
%K water dipoles
%K Electric-Field Effects
%K surface oxygen atoms
%K bulk water
%K Anatase-TiO 2 Surfaces
%K TiO 2
%K Dynamical Properties
%K nonequilibrium molecular-dynamics techniques
%K hydration layer
%K interfacial-water region
%K surface structure
%K 1 order
%X We have investigated the effects
of external static electric fields
applied to a wide variety of TiO2/water interfaces using
nonequilibrium molecular-dynamics techniques. The externally applied
electric fields were found to be relatively weak vis-à-vis
intrinsic electric fields computed in the interfacial regions, the
magnitude of which varied from 1.8 V/Å toward bulklike water
up to 4.5 V/Å at the interface. The molecular arrangement of
the first hydration layer is determined fully by the surface structure
of TiO2, where water is coordinated to unsaturated titanium
atoms and/or interacting with exposed surface oxygen atoms. Moreover,
the water dipoles tend to align with the strong intrinsic field. As
a result, diffusion of water in this region was found to be by 1 order
of magnitude lower than that of bulk water; application of an external
electric field did not lead to a considerable change. In contrast
to unperturbed diffusivity, a rather strong response of hydrogen-bond
lifetime to the applied field was observed. The interfacial water
is heavily confined, although the extent to which shows marked variation
with specific surfaces; indeed, this environmental interplay has considerable
effect on corresponding IR spectra in the interfacial-water region,
and is affected by applied static fields.
%I ACS Publications