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.
参考文献
| [1] | Choi W;Andreas T;Michael R et al.[J].Journal of Physical Chemistry,1994,98:13669-13679. |
| [2] | Jing Liqiang;Sun Xiaojun;Xin Baifu et al.[J].Journal of Solid State Chemistry,2004,177:3375-3382. |
| [3] | Asahi R;Morikawa T;Ohwakl T .[J].Science,2001,293:269-271. |
| [4] | Linsebigler A L;Lu G Q;Yates J T .[J].Chemical Reviews,1995,95:735-758. |
| [5] | Sukharev V;Kershaw R .[J].Journal of Photochemistry and Photobiology A:Chemistry,1996,98:165-169. |
| [6] | Jiang Dong;Xu Yao;Hou Bo et al.[J].Journal of Solid State Chemistry,2007,180:1787-1791. |
| [7] | 张跃;谷景华;尚家香.计算材料学基础[M].北京:北京航空航天大学出版社,2007 |
| [8] | 李振宇;贺伟;杨金龙 .[J].化学进展,2005,17:192-202. |
| [9] | Kohn W;Sham L J .[J].Physical Review,1965,140:1133-1138. |
| [10] | Perdew J P;Wang Yue .[J].Physical Review B,1986,33:8800-8802. |
| [11] | 张美霞,姜雪梅,于慧,张春光,马凤才.二氧化钛光催化实验与理论计算研究进展[J].辽宁大学学报（自然科学版）,2005(03):264-268. |
| [12] | Wimmer E;Krakauer H;Weinert M et al.[J].Physical Review B,1981,24:864-875. |
| [13] | Blochl P E .[J].Physical Review B,1994,50:17953-17979. |
| [14] | Vanderbilt D .[J].Physical Review B,1990,41:7892-7895. |
| [15] | Ohno T;Akiyoshi M;Umebayashi T et al.[J].Applied Catalysis A:General,2004,265:115-121. |
| [16] | Yamaki T;Umehayashi T;Sumita S et al.[J].Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms,2003,206:254-258. |
| [17] | Umebayashi T.;Yamaki T.;Itoh H.;Asai K. .Analysis of electronic structures of 3d transition metal-doped TiO2 based on band calculations[J].The journal of physics and chemistry of solids,2002(10):1909-1920. |
| [18] | Ponce A R;Gallardo A C;Olguin D .[J].Physical Review B,2008,78:035107. |
| [19] | Zhao Zongyan;Liu Qinju .[J].Journal of Physics D:Applied Physics,2008,41:085417. |
| [20] | 张勇,唐超群,戴君.锐钛矿TiO2及其掺Fe所导致的红移现象研究：赝势计算和紫外光谱实验[J].物理学报,2005(01):323-327. |
| [21] | Karvinen S;Hirva P;Pakkanen T A .[J].Journal of Molecular Structure,2003,626:271-277. |
| [22] | Zhao Zongyan;Liu Qinju .[J].Journal of Physics D:Applied Physics,2008,41:025105. |
| [23] | Hossain FM;Sheppard L;Nowotny J;Murch GE .Optical properties of anatase and rutile titanium dioxide: Ab initio calculations for pure and anion-doped material[J].The journal of physics and chemistry of solids,2008(7):1820-1828. |
| [24] | Shi Lei;Weng Duan .[J].Physics Letters A,2008,372:5901-5904. |
| [25] | Chen Daimei;Jiang Zhongyi;Geng Jiaqing et al.[J].Industrial and Engineering Chemistry Research,2007,46:2741-2746. |
| [26] | Song Kaixi;Zhou Jiahong;Bao Jianchun et al.[J].Communications of the American Ceramic Society,2008,91:1369-1371. |
| [27] | Wu Pingxiao;Tang Jianwen;Dang Zhi .Preparation and photocatalysis of TiO2 nanoparticles doped with nitrogen and cadmium[J].Materials Chemistry and Physics,2007(2/3):264-269. |
| [28] | Mi Lan;Xu Peng;Shen Hong et al.[J].Applied Physics Letters,2007,90:171909. |
| [29] | Zhao Zongyan;Liu Qinju .[J].Catalysis Letters,2008,124:111-117. |
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