光催化技术是一种治理环境污染的新技术，但由于存在2个瓶颈问题（光催化活性需要紫外光激发及量子转换效率低）而制约了其推广应用。围绕上述问题，国内外开展了大量的改性研究并取得了一定的成果，尤其是近年来开始重视该方面的理论研究，这对推动光催化技术的发展起到了重要作用。介绍了本课题组及文献报道的对离子掺杂锐钛矿相TiO2光催化材料理论研究方面取得的主要结果，总结了不同离子掺杂及共掺杂对TiO2晶体结构、电子结构、光学性质和光催化性能的影响规律，提出了如何选择合适的掺杂离子以便有效地提高TiO2光催化性能的方法。
Photoeatalytic technology is a new method for environmental pollution control, but its application has been limited for low quantum conversion efficiency and requiring UV-light to excite photocatalytic activity. To solve the problems, a large number of experimental studies have been carried out and some achievements have been obtained, especially the theoretical studydeveloped in recent years that has attracted attentions and promoted the development of photocatalytic technology. Main theoretical results on ion doping anatase TiO2 photocatalyst reported in literatures and by our group are reviewed. The influences of different ions doping or co-doping on TiO2 crystal structure, energy band, optical and photocatalytic properties are summarized. Methods on how to choose appropriate doping ions have been suggested for effectively improving TiO2 photocatalytic property.
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