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李镇江a， 孙素园a， 徐啸b， 孟阿兰b
(青岛科技大学 a.机电工程学院； b.化学与分子工程学院，山东 青岛 266042)
摘要: 利用活性屏离子渗氮技术在N2-H2混合气氛下，对ZnO纳米材料进行渗氮处理。通过XRD、TEM测试研究了氮掺杂ZnO纳米材料的物相和形貌；以甲基橙为降解对象，对其光催化性能进行测试；以密度泛函理论（DFT）为基础对氮掺杂前后ZnO纳米材料的电子结构进行了第一性原理计算。结果表明：氮掺杂使ZnO纳米粉体的光催化活性大大提高，其中汞灯照射40 min，甲基橙降解率达98.5%;氙灯照射6 h，甲基橙降解率达83.2%。理论计算表明：氮掺杂后费米能级进入价带，并引入了一窄的深受主能级。
关键词: ZnO； 活性屏离子渗氮； 光催化； 密度泛函理论
中图分类号: O 643；O 471文献标志码： A
Synthesis, Photocatalytic Activity and First-principle Calculation on Electronic Structure of N-Doped ZnO Nanomaterials
LI Zhen-jianga， SUN Su-yuana， XU Xiaob， MENG A-lanb
(QingdaoUniversityof Science and Technology a. College of Electromechanical Engineering; b. College of Chemistry and Molecular Engineering,Qingdao266061,China)
Abstract: ZnO nanomaterials were treated by active screen plasma nitriding (ASPN) under the mixture atmosphere of H2 and N2. The crystal structure and morphology of the product were characterized by X-ray diffraction (XRD) and transmission electron microscopy (TEM). The photocatalytic activities of the as-prepared samples for decomposition of methyl orange (MO) aqueous solution was evaluated, and the electronic structures were also calculated via first-principle on the basis of the density functional theory (DFT). Results show that the N-doped ZnO nanomaterials exhibit enhanced photocatalytic activity compare with the un-doped ZnO nanomaterials. The degradation ratio of methyl orange solutions is 98.5% after 40 min under UV irradiation and 83.2% after 6 h under simulated sunlight irradiation, respectively. The theoretical calculation indicate that， after N doping， the Fermi level of ZnO shifts into the valence band and a narrow-deep acceptor level is formed in the energy gap.
Key words: ZnO; ASPN; photocatalyst; DFT
收稿日期： 2011-01-04
基金项目： 国家自然科学基金项目（50572041,50972063）；山东省自然科学基金项目（Y2007F64）；山东省科技攻关计划项目（2006GG2203014）；山东省教育厅科研发展计划项目（J06A02）；青岛市应用基础研究项目（09-1-3-27-jch）；青岛市关键技术重大攻关计划项目（09-1-4-21-gx）.
作者简介： 李镇江（1963—）,男，教授.
