A Fundamental DFT Study of Anatase（TiO2） Doped with 3d Transition Metals for High Photocatalytic Activities
来源期刊：Journal Of Wuhan University Of Technology Materials Science Edition2018年第2期
论文作者：刘晓烨 李育彪 WEI Zhenlun SHI Ling
文章页码：403 - 408
摘 要：Anatase（TiO2） has been widely used in photocatalysis. However, it can only absorb near-ultraviolet light with a wavelength below approximately 388 nm due to a wide band gap. Therefore a modification should be made for anatase to increase its capability in utilizing more abundant visible light. We investigated the doped anatase with the most promising 3d transition metal elements, and the results showed that the visible light absorption intensity was increased significantly due to the reduced band gap and the cavitation effects. As compared to other 3d transition metals, Cu was found to be the most effective one in improving anatase photocatalytic effects. In addition, greater Cu concentration doped in the anatase increased the photocatalysis effects but reduced the anatase stability, therefore, an optimized Cu concentration should be considered to optimize the anatase photocatalysis activity.
刘晓烨1，李育彪2,3，WEI Zhenlun2，SHI Ling1
1. Hubei Key Laboratory of Industrial Fume and Dust Pollution Control,Jianghan University2. School of Resources and Environmental Engineering,Wuhan University of Technology3. The Natural and Built Environments Research Centre,School of Natural and Built Environments,University of South Australia
摘 要：Anatase（TiO2） has been widely used in photocatalysis. However, it can only absorb near-ultraviolet light with a wavelength below approximately 388 nm due to a wide band gap. Therefore a modification should be made for anatase to increase its capability in utilizing more abundant visible light. We investigated the doped anatase with the most promising 3d transition metal elements, and the results showed that the visible light absorption intensity was increased significantly due to the reduced band gap and the cavitation effects. As compared to other 3d transition metals, Cu was found to be the most effective one in improving anatase photocatalytic effects. In addition, greater Cu concentration doped in the anatase increased the photocatalysis effects but reduced the anatase stability, therefore, an optimized Cu concentration should be considered to optimize the anatase photocatalysis activity.
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