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中文摘要：
为了研究纳米 TiO2金属离子掺杂的改性机理，使用 Materials Studio 软件的 Dmol3 模块分别对 Fe3＋、Ag＋、Pt4＋、La3＋4 种金属离子掺杂纳米TiO2的能带结构进行分析。分子模拟表明，金属离子掺杂使 TiO2的禁带宽度、Fermi 能级和禁带偏移发生变化，影响了 TiO2的光催化性能。光催化反应表明，Ag＋掺杂后TiO2的禁带宽度为1.09eV、Fermi 能级为–0.294eV、禁带向下偏移0.28eV，纳米TiO2光催化剂对聚乙二醇模拟废水的处理效果最好。
英文摘要：
In order to investigate the modified mechanism of the TiO2 nanoparticles doped with metal ions, the band structure of TiO2 nanoparticles doped with Fe3＋, Ag＋, Pt4＋, and La3＋ ions, respectively, was analyzed by a Dmol 3 module of Materials Studio sotiware. The molecular simulation showed that metallic ion doping changed the forbidden bandwidth, the Fermi energy level and the forbidden band offset of TiO2 nanoparticles. The changes affected the photocatalytic ability of TiO2. The Ag＋-doped TiO2 has the forbidden bandwidth of 1.09 eV and the Fermi energy of 4）.294 eV, and the forbidden band offset downward to 0.28 eV. The TiO2 nanoparticles showed a superior photocatalytic ability in the process of polyethylene glycol （PEG） simulated wastewater.
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