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- W2586441161 abstract "Water adsorption on rutile TiO 2 (110) surface, as well as step edges has been investigated using first principles calculations. For water on (110) surface, we find that the molecular adsorption is more stable at all coverage. When water adsorbs on the intrinsic step edge, the adsorbed mode depends strongly on the water coverage. At 1 ML of water coverage, the adsorption energies, 0.92 and 0.60 eV for molecular and dissociative adsorption respectively, are obtained. While with water coverage decreasing to 1/2 ML, the molecular and dissociative adsorptions have very similar energies, 0.86 and 0.84 eV, respectively. Therefore, the qualitative trend of the adsorption energy with water coverage for both adsorption modes exhibits a very different behavior. We find that this unusual behavior is mainly induced by the unique atomic configuration of dissociative adsorption at 1/2 ML." @default.
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- W2586441161 date "2012-06-13" @default.
- W2586441161 modified "2023-09-23" @default.
- W2586441161 title "A First-principles study of water adsorption at step edge on rutile TiO 2 (110) surface" @default.
- W2586441161 doi "https://doi.org/10.1360/032011-260-171" @default.
- W2586441161 hasPublicationYear "2012" @default.
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