氮掺杂氧化锌纳米材料的制备、光催化性能及第一性原理计算  

Synthesis,Photocatalytic Activity and First-principle Calculation on Electronic Structure of N-Doped ZnO Nanomaterials

作　　者：李镇江[1] 孙素园[1] 徐啸[2] 孟阿兰[2] 

机构地区：[1]青岛科技大学机电工程学院,山东青岛266042 [2]青岛科技大学化学与分子工程学院,山东青岛266042

出　　处：《青岛科技大学学报（自然科学版）》2011年第3期225-229,238,共6页Journal of Qingdao University of Science and Technology:Natural Science Edition

基　　金：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)

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。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.

关 键 词：ZNO 活性屏离子渗氮 光催化 密度泛函理论 

分 类 号：O643[理学—物理化学] O471[理学—化学]