Electronic structure and photocatalytic properties of copper-doped CaTiO sub(3)

Perovskite oxides, CaTi sub(1-xCu) sub(x)O sub(3, with the density of copper ions, x, ranging from 0.01 to 0.04, were prepared by sol-gel method coupled with ultrasonic technique for the first time. The determination by X-ray diffraction pattern of crystal structure and UV-visible light adsorption s...

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Bibliographic Details
Published in:International journal of hydrogen energy 2010-04, Vol.35 (7), p.2713-2716
Main Authors: Zhang, Hongjie, Chen, Gang, Li, Yingxuan, Teng, Yujie
Format: Article
Language:English
Subjects:
Conduction band
Density
Diffraction patterns
Electronic structure
Mathematical analysis
Photocatalysis
Sol gel process
Ultrasonic testing
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Summary:Perovskite oxides, CaTi sub(1-xCu) sub(x)O sub(3, with the density of copper ions, x, ranging from 0.01 to 0.04, were prepared by sol-gel method coupled with ultrasonic technique for the first time. The determination by X-ray diffraction pattern of crystal structure and UV-visible light adsorption studied by ultraviolet-visible absorption spectroscopy (UV-vis) were reported. Electronic structures were investigated by density functional theory (DFT). It has been found that CaTiO) sub(3)-doped with 2 mol% Cu super(2+ exhibits the highest activity to the photocatalytic decomposition of water. Photocatalytic activity of doped CaTiO) sub(3) powder for hydrogen evolution under UV light is increased dramatically about 8 times than that of pure CaTiO sub(3 powder when the NiO) sub(x) is used for cocatalyst. The results of DFT calculation illuminate that absorption of visible light is mainly due to the transition from the donor levels formed by Cu super(2+ to the conduction band of copper-doped CaTiO) sub(3).
ISSN:0360-3199
DOI:10.1016/j.ijhydene.2009.04.050