离子掺杂TiO_2光催化剂的理论计算

The theoretical calculation of ions doping titanium dioxide photocatalyst

离子掺杂TiO2改性研究在实验方面已经取得了一定的成果,同时也存在不少问题,其中对实验结果的机理分析缺乏及实验过程的盲目性和重复性尤为突出。而由计算机模拟进行的理论计算既可以克服实验因素的影响,澄清离子掺杂对TiO2的晶体结构及电子结构的影响,又能指导实验研究,可有效克服实验研究过程中的不足。综述了近年来离子掺杂TiO2改性在理论计算方面的研究现状,分析了金属离子掺杂、非金属离子掺杂及共掺杂对TiO2晶体结构、电子结构和光催化性的影响,以及在计算方面下一步应解决的问题。

The experimental study on ions doped titanium dioxide modification has achieved some results. However, there are still many problem, it is especially that the theoretical analytic insufficiency for the experimental results and the blindness and repetitiveness in the experiment process. The theoretical analysis by computer simulation can overcome the effects of experimental factors, and clarify the ion doping impacts on crystal structure and electronic structure and direct experiment research. In this review, the recent theoretical calculation research progress of ions doping titanium dioxide modification is summarized. The influences of different ions and different doping forms on TiO2 crystal strueture,electronie structure and photoeatalytic property are analyzed, and the problems which should be solved next.