| Fe(III)掺杂对TiO2光催化活性的影响机理 |
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| 引用本文： | 付川,陈书鸿,傅杨武,胡杰. Fe(III)掺杂对TiO2光催化活性的影响机理[J]. 重庆大学学报(自然科学版), 2005, 28(8): 96-99 |
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| 作者姓名： | 付川 陈书鸿 傅杨武 胡杰 |
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| 作者单位： | 重庆三峡学院,化学工程系,重庆,万州,404000;重庆大学,化学化工学院,重庆,400030 |
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| 基金项目： | 重庆市自然科学基金 , 重庆市教委资助项目 |
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| 摘 要： | 采用平面波赝势(PWPP)方法进行密度泛函(DFT)总能量计算,优化了TiO2超晶胞构型参数,模拟计算了Fe(III)掺杂锐钛矿TiO2对能隙、Fermi能级、态密度的影响.Fe(III)掺杂锐钛矿TiO2晶体后禁带(Eg)变小,TiO2的Fermi能级降低,使TiO2 的吸收带红移,同时电子-空穴在表面的复合几率降低,从而增强了光催化的活性.
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| 关 键 词： | 二氧化钛 光催化活性 平面波赝势 |
| 文章编号： | 1000-582X（2005）08-0096-04 |
| 收稿时间： | 2005-04-06 |
| 修稿时间： | 2005-04-06 |
Mechanism of Photocatalytic Activity of TiO2 Doped by Fe(III) |
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| FU Chuan,CHEN Shu-hong,FU Yang-wu,HU Jie. Mechanism of Photocatalytic Activity of TiO2 Doped by Fe(III)[J]. Journal of Chongqing University(Natural Science Edition), 2005, 28(8): 96-99 |
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| Authors: | FU Chuan CHEN Shu-hong FU Yang-wu HU Jie |
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| Abstract: | Ti_(4)O_(8) super cell are formated and geometry optimized.The band gap, Fermi level, density of states of TiO_(2) doped by Fe(III) have been simulated with relativistic density functional theory and Plane Wave Pseudo Potentials (PWPP). The band gap of TiO_(2) doped by Fe(III) become narrow, and density of states are enhanced. It can decrease composition of e~(-) and h~(+), Photocatalytic activity of TiO_(2) are enhanced by doped Fe(III). |
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| Keywords: | titanium dioxide photocatalytie activity plane wave pseudo potentials |
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