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12 p, 3.5 MB What Controls Photocatalytic Water Oxidation on Rutile TiO2(110) under Ultra-High-Vacuum Conditions? / Migani, Annapaola (Institut Català de Nanociència i Nanotecnologia) ; Blancafort, Lluís (Institut de Química Computacional i Catàlisi)
The photocatalytic O-H dissociation of water absorbed on a rutile TiO(110) surface in ultrahigh vacuum (UHV) is studied with spin-polarized density functional theory and a hybrid exchange-correlation functional (HSE06), treating the excited-state species as excitons with triplet multiplicity. [...]
2017 - 10.1021/jacs.7b05121
Journal of the American Chemical Society, Vol. 139, Issue 34 (August 2017) , p. 11845-11856  
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