Fe掺杂锐钛矿型TiO<sub>2</sub>光催化剂第一性原理研究

赵栩莹; 张先兵; 吴江; 赵镇; 彭小龙

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DOI:10.3969/j.issn.1006-4729.2016.06.012

Journal of ShangHai University of Electric Power :2016,32(6):561-564

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Fe掺杂锐钛矿型TiO₂光催化剂第一性原理研究

赵栩莹, 张先兵, 吴江, 赵镇, 彭小龙

(上海电力学院能源与机械工程学院)

The First Principle Study of Fe Doped Anatase TiO₂ Photocatalyst

ZHAO Xuying, ZHANG Xianbing, WU Jiang, ZHAO Zhen, PENG Xiaolong

(School of Energy and Mechanical Engineering, Shanghai University of Electric Power, Shanghai 200090, China)

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Received:May 31, 2016

中文摘要: 采用了基于密度泛函理论的分子模拟软件Materials Studio的Dmol³计算模块，对铁（Fe）掺杂锐钛矿型TiO₂光催化剂的超晶胞体系进行了几何结构优化.模拟计算过程中，使用广义梯度近似的方法处理交换关联能，得到了TiO₂在掺杂Fe前后的能带结构和电子态密度的变化状况，为光催化剂的选择与制备提供了理论依据.

中文关键词: 光催化剂第一性原理超晶胞

Abstract:Based on the density functional theory (DFT) molecular simulation software MS (Materials Studio) of Dmol³ calculation module,and implemented on Fe doped anatase TiO₂ photocatalyst supercell system for geometry optimization,the lattice parameters of doping system are characterized from the microscopic aspect.Through simulation calculation using the generalized gradient approximation (GGA) exchange correlation energy,the results of the Fe doped front and rear anatase TiO₂ are calculated from band structure and electron density analysis,which provides the theoretical basis on light catalyst selection and system.

keywords: photocatalyst the first principle supercell

文章编号：201600612 中图分类号： 文献标志码：

基金项目:上海市科学技术委员会科技攻关项目（11dz1203402）.

Reference text:

Author Name	Affiliation	E-mail
ZHAO Xuying	School of Energy and Mechanical Engineering, Shanghai University of Electric Power, Shanghai 200090, China	eileenzhao312@163.com
ZHANG Xianbing	School of Energy and Mechanical Engineering, Shanghai University of Electric Power, Shanghai 200090, China
WU Jiang	School of Energy and Mechanical Engineering, Shanghai University of Electric Power, Shanghai 200090, China
ZHAO Zhen	School of Energy and Mechanical Engineering, Shanghai University of Electric Power, Shanghai 200090, China
PENG Xiaolong	School of Energy and Mechanical Engineering, Shanghai University of Electric Power, Shanghai 200090, China