使用第一性原理方法理论预测了阴离子取代型S掺杂TiO2的结构参数,并与未掺杂氧化钛对比,计算分析了它们的能带结构、态密度和电子密度.结果表明,掺杂模型中Ti-S键以共价键成分为主,S的3条3p轨道在禁带中形成浅能级掺杂,其中两条接近价带,另一条轨道与价带顶的O2p轨道杂化.分析认为带间能级的出现是阴离子取代型S掺杂TiO2吸收光谱发生红移的直接原因.
参考文献
| [1] | Asahi R;Morikawa T;Ohwaki T et al.[J].Science,2001,293(13):269. |
| [2] | Cristiana Di Valentin;Gianfranco Pacchioni;Annabella Selloni .[J].Phus Rev B,2004,70(085116):1. |
| [3] | Umebayashi T;Yamaki T;Itoh H et al.[J].Applied Physics Letters,2002,81(03):454. |
| [4] | Teruhisa Ohno;Miyako Akiyoshi;Tsutomu Umebayashi;Keisuke Asai;Takahiro Mitsui;Michio Matsumura .Preparation of S-doped TiO_2 photocatalysts and their photocatalytic activities under visible light[J].Applied Catalysis, A. General: An International Journal Devoted to Catalytic Science and Its Applications,2004(1):115-121. |
| [5] | Madhusudan Reddy K;Babita Baruwati;Jayalakshmi M.[J].Journal of Solid State Chemistry,2005(178):3352. |
| [6] | 刘红艳,高濂.湿化学法原位合成硫掺杂的纳米金红石TiO2可见光催化剂[J].无机材料学报,2005(02):470-474. |
| [7] | 杨志远,彭龙贵,周安宁,刘彦平.硫掺杂TiO2的制备及其光催化降解次甲基蓝研究[J].化工新型材料,2006(05):35-37. |
| [8] | Wang J S;Yin S;Zhang Q W et al.[J].Chemistry Letters,2003,32(06):540. |
| [9] | Shahed U;Khan M;Mofareh Al-Shahry et al.[J].Science,2002,297(27):2243. |
| [10] | Perdew J P;Burke K .[J].Physical Review Letters,1996,77(18):3865. |
| [11] | Ceperley D M;Alder B J et al.[J].Physical Review Letters,1980,45(07):566. |
| [12] | Perdew J P;Zunger A .[J].Physical Review B:Condensed Matter,1981,23(10):5048. |
| [13] | Asahi R;Taga Y;Mannstadt et al.[J].Physical Review B:Condensed Matter,2000,61(11):7459. |
| [14] | Burdett J K;Hughbanks T;Miller G J et al.[J].Journal of the American Chemical Society,1987,109(12):3639. |
| [15] | Perdew J P .[J].Physical Review Letters,1983,51(20):1884. |
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