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Fe（III）掺杂对TiO₂光催化活性的影响机理

Mechanism of Photocatalytic Activity of TiO₂ Doped by Fe（III）

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【Author】 FU Chuan~(1), CHEN Shu-hong~(1), FU Yang-wu~(1), HU Jie~(2)(1.Department of Chemical Engineering, Chongqing Three Gorges College, Wanzhou, 404000, China; 2.College of Chemistry and Chemical Engineering, Chongqing University, Chongqing 400030, China)

【机构】重庆三峡学院化学工程系；重庆大学化学化工学院重庆万州404000；重庆万州404000；重庆400030；

【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.更多还原

【Abstract】 Ti₄O₈ super cell are formated and geometry optimized.The band gap, Fermi level, density of states of TiO₂ doped by Fe（III） have been simulated with relativistic density functional theory and Plane Wave Pseudo Potentials （PWPP）. The band gap of TiO₂ doped by Fe（III） become narrow, and density of states are enhanced. It can decrease composition of e^- and h⁺, Photocatalytic activity of TiO₂ are enhanced by doped Fe（III）.更多还原