立方相WO3电子结构及其（001）活性表面吸附性能

吕洁， 高洪涛*

（青岛科技大学 化学与分子工程学院，山东 青岛 266042）

摘要： 采用基于密度泛函理论的第一性原理方法探讨了WO3的电子结构和表面性能，进行了能带结构、态密度和有效电子质量的模拟计算，对WO3吸附12种原子后的吸附体系进行了理论分析。结果表明，WO3价带顶主要是由O的2p态电子构成，导带底主要是由W的5d态电子构成。当价带顶上的O2p电子吸收能量后可跃迁至导带底的W的5d轨道上，同时在O2p上产生空穴。其电子迁移率为135，表明其电子空穴的分离率较高，光催化活性较强。探讨了WO3的（001）洁净表面对12种非金属原子的吸附情况，WO3吸附F原子后表面能最小。

关键词： 密度泛函理论； WO3； 电子结构； 表面能

中图分类号： O 647              文献标志码： A

Electronic Structure of Cubic WO3 and Adsorption Performance  of Its (001) Facet

L Jie, GAO Hongtao

(College of Chemistry and Molecular Engineering, Qingdao University of Science and Technology, Qingdao 266042, China)

Abstract： Firstprinciples calculations based on density functional theory (DFT) were used to study the geometry structure and electronic properties of cube WO3. The band structure, density of states and effective electron mobility rate were explored. The top of valence band was mainly composed of O2p state, while the bottom of conduction band of WO3 was mainly composed of W5d state. Electrons transited from O2p to W5d under irradiation, leaving hole in the O2p state. The combination of electronhole was determined by the effective electronic mass, that was 135. It is indicated that the photocatalytic activity of WO3 can be enhanced by modifying the electronichole separation efficiency. The surface energy of WO3 (001) and its adsorption ability to the nonmetal elements (H, B, C, Si, N, P, O, S, F, Cl, Br, I) were calculated, which indicated that F was the most favorable to be adsorbed on the surface. It is revealed that F can be used as surface control agent, which is conductive to the synthesis of new functional materials with specific surface.

Key words：  density functional theory; WO3; electronic structure; surface energy

 收稿日期： 20140313

基金项目：  国家自然科学基金项目(41340037)；山东省自然科学基金项目(ZR2012EMM015).

作者简介：  吕洁（1987—），女，硕士研究生.  *通信联系人.

文章编号：16726987（2015）03027605； DOI： 10.16351/j.16726987.2015.03.009