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- W3161019743 abstract "The size‐dependent properties of metal/metal oxide clusters have received increasing interest due to their significant role in promoting heterogeneous catalysis. Herein, an ab initio method is used to investigate the photocatalytic properties of TiO 2 ‐supported (CuO) n nanoclusters ( n = 1−6). The molecular configuration and energetic evolution of gas‐phase (CuO) n clusters are first investigated using a combined simulated annealing–density functional theory (DFT) method, and the quantum size effect is found in planar cluster structures due to the scarcity of electron levels. Subsequently, by supporting the (CuO) n clusters on rutile–TiO 2 (110) facets, the stability, the light‐absorption ability, the charge separation efficiency, and the reactivity of excited electrons for different (CuO) n −TiO 2 heterojunctions are analyzed. It is noted that (CuO) 3 and (CuO) 4 clusters have the best antiaggregation property, and the small clusters usually possess higher charge separation efficiency, whereas large clusters show better light‐absorption performance. Photocatalytic hydrogen evolution reaction is favored on middle‐sized CuO clusters‐modified TiO 2 , e.g., (CuO) 3 −TiO 2 , due to its proper band alignment, high photoelectron reactivity, good light‐absorption ability, and structural stability." @default.
- W3161019743 created "2021-05-24" @default.
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- W3161019743 date "2021-07-11" @default.
- W3161019743 modified "2023-10-14" @default.
- W3161019743 title "Size Effect of (CuO)<sub><i>n</i></sub> (<i>n</i> = 1–6) Clusters on the Modification of Rutile–TiO<sub>2</sub> Photocatalysts" @default.
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- W3161019743 doi "https://doi.org/10.1002/ente.202100161" @default.
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