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A Fundamental DFT Study of Anatase(TiO2) Doped with 3d Transition Metals for High Photocatalytic Activities 被引量:2
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作者 刘晓烨 李育彪 +1 位作者 WEI Zhenlun SHI Ling 《Journal of Wuhan University of Technology(Materials Science)》 SCIE EI CAS 2018年第2期403-408,共6页
Anatase(TiO_2) 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 ... Anatase(TiO_2) 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. 展开更多
关键词 anatase doping transition metal elements DFT
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