%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