稀土金属掺杂TiO2光催化剂及活性预测的研究进展

Research Progress of Rare Earth Doped TiO_2 Photocatalysts and Predicting Photocatalytic Activity

对近年来稀土金属掺杂TiO_2光催化剂的制备和光催化机理进行了综述.以TiO_2为例,光催化反应只发生在当高能量紫外光照射在催化剂上.稀土金属作为掺杂剂展现了极好的潜能,不仅可以使吸收红移,还能够提高TiO_2的光催化活性.制备的方法包括溶胶凝胶法、水热法、模板法、阳极氧化法、静电自组装法和沉淀法等.文章重点强调了单稀土掺杂对TiO_2的晶型、粒径、光学性质、比表面积和光催化活性的影响,比较了稀土金属共掺杂与单掺杂的不同.分析了基于第一性原理的密度泛函理论对其光催化活性的研究,讨论了晶格参数、能带结构、电子结构、几何结构、态密度以及光学性质等理论计算.最后提出了通过模式识别预测稀土掺杂TiO_2的光催化活性的可行性.

In the article, researches on preparation of rare earth doped TiO2 and the photocatalytic mechanismare are reviewed. In the case of TiO2, photocatalytic reaction can nnly happen if high energy UV light is incident on the catalyst. Rare earth metals have displayed superb potential as dopants not only in red - shifting the absorption but also in enhancing the photocatalytic activity of TiO2. This has included sol - gel method, hydrothermal method, template method, anodic oxidation method, electrostatic self - assembly method and precipitation method, etc. There is an emphasis on single rare earth dopants and related influences on the phase, particle size, optical property, specific surface area and photocatalytic activity of TiO2. Then a short discussion on co - doping with rare earth metals is compared with singly doped TiO2. Furthermore, studies on its photocatalytic activity with Density Functional Theory based on First -principle method are analyzed. Theoretical calculation, such as lattice parameter, band structure, electronic structure, geometric structure, state densityas well as optical properties are also discussed. Lastly, feasibility of predicting photocatalytic activity of rare earth doped TiO2 with pattern recognition is suggested.