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• W2012118093 startingPage "15862" @default.
• W2012118093 abstract "We show with DFT calculations that hydroxyl formation on anatase TiO2 from dissociation of water molecules is strongly enhanced by a nanostructured state of the oxide, involving the occurrence of complexes consisting of undercoordinated 4-fold Ti−2-fold O pairs. Our study of ridges delimited by anatase TiO2 (101) surfaces of different orientations shows that hydroxyl formation is significantly increased by the high acidity/basicity combination of these Ti4c−O2c pairs located on the ridges and by a stabilization effect associated with chemical bonds of the hydrogen atoms. This is at variance with the cases of the ideal (101) surface and of a ridge with 5-fold coordinated Ti atoms, where water adsorption is molecular. We demonstrate that these pairs of undercoordinated atoms on ridge edges have a particularly strong reactivity, and we propose that they play a major role in the observed high chemical activity of TiO2 nanosystems." @default.
• W2012118093 created "2016-06-24" @default.
• W2012118093 creator A5004491611 @default.
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• W2012118093 date "2009-08-17" @default.
• W2012118093 modified "2023-10-07" @default.
• W2012118093 title "Dissociation of Water on Anatase TiO₂ Nanoparticles: the Role of Undercoordinated Ti Atoms at Edges" @default.
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• W2012118093 doi "https://doi.org/10.1021/jp9032113" @default.
• W2012118093 hasPublicationYear "2009" @default.
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