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金属离子掺杂改性纳米TiO2的能带结构及其光催化性能

 

作者:刘子传 郑经堂 赵东风 吴明铂 
单位:中国石油大学(华东) 重质油国家重点实验室 山东 青岛 266580 
关键词:二氧化钛 分子模拟 光催化 金属离子掺杂 
分类号:TQ134
出版年,卷(期):页码:2013,41(3):402-408
DOI:
摘要:

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1.09 eV、Fermi能级为–0.294 eV、禁带向下偏移0.28 eV,纳米TiO2光催化剂对聚乙二醇模拟废水的处理效果最好。

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Abstract: 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 software. 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 –0.294 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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基金项目:
国家自然科学基金(20776159,21176260);山东省自然科学基金(ZR2009FL028);中央高校基本科研业务专项资金(09CX05009A)资助项目。
作者简介:
第一作者:刘子传(1982—),男,博士研究生。 通信作者:郑经堂(1955—),男,教授。
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参考文献:

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