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- W2318488190 endingPage "10572" @default.
- W2318488190 startingPage "10558" @default.
- W2318488190 abstract "We studied the adsorption and dissociation of water at 300 K on the following TiO2 surfaces: anatase (101), (100), (112), (001), and rutile (110) at various water coverages, using a recently developed ReaxFF reactive force field. The molecular and dissociative adsorption configurations predicted by ReaxFF for various water coverages agree with previous theoretical studies and experiment. ReaxFF predicts a complex distribution of water on these surfaces depending on an intricate balance between the spacing of the adsorption sites (under-coordinated Ti and O surface atoms), water–surface interactions, and water–water interactions. Using molecular dynamics simulations to quantify water dissociation over the TiO2 surfaces at various water coverages, we find that the extent of water dissociation predicted by the ReaxFF reactive force field is in general agreement with previous density-functional theory studies and experiments. We demonstrate a correlation between the extent of water dissociation on different T..." @default.
- W2318488190 created "2016-06-24" @default.
- W2318488190 creator A5019787806 @default.
- W2318488190 creator A5068546520 @default.
- W2318488190 creator A5069917765 @default.
- W2318488190 creator A5077401838 @default.
- W2318488190 date "2013-05-14" @default.
- W2318488190 modified "2023-10-17" @default.
- W2318488190 title "ReaxFF Reactive Force Field Study of the Dissociation of Water on Titania Surfaces" @default.
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