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• W3089280552 abstract "For enhancing the photocatalytic performance of anatase TiO2, proper control of the reactive facets and its molecular-level understanding are crucial. This experimental and theoretical study clarifies the facet dependence of the photocatalytic reaction at the anatase TiO2 surface. The 〈112〉-oriented anatase TiO2 layer is deposited on a Ru(0001) substrate at 360 °C by low-pressure chemical vapor deposition. The deposition rate is three times higher than that of the multi-orientation layer on the Pyrex glass. The photocatalytic activity induced by ultraviolet (UV) irradiation around 365 nm in methylene blue aqueous solutions is significantly high, and the rate constant is 6.1 × 10−1 min−1, which is two orders of magnitude greater than that on the multi-orientation TiO2. The density functional theory (DFT) calculations using the constrained DFT method and the hybrid functionals show that the (112) surface stabilizes the adsorbed water molecule most strongly. The photogenerated hole is stably trapped not at the bare surface but at the hydroxylated surface, especially at the hydroxyl group of the hydroxylated (112) and (001) surfaces. The experimental and theoretical findings consistently indicate the high photocatalytic activity at the anatase TiO2(112) surface. 〈112〉-oriented anatase TiO2 layer is deposited by low-pressure chemical vapor deposition, showing the significantly higher photocatalytic activity to degrade methylene blue than multi-orientation layers. DFT calculations reveal the facet-dependent stability of a photogenerated hole, which selectively migrate to the surface OH group at the (112) surface in accord with the experimental photocatalytic activity." @default.
• W3089280552 created "2020-10-01" @default.
• W3089280552 creator A5059468085 @default.
• W3089280552 creator A5073907239 @default.
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• W3089280552 date "2021-01-15" @default.
• W3089280552 modified "2023-10-12" @default.
• W3089280552 title "Facet Dependence of Photocatalytic Activity in Anatase TiO₂: Combined Experimental and DFT Study" @default.
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• W3089280552 doi "https://doi.org/10.1246/bcsj.20200236" @default.
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