Au-X(X=F,Cl,Br,I)共掺杂锐钛矿TiO2的可见光吸收研究  

Study on visible light absorption of Au-X(X=F,Cl,Br,I)co-doped anatase TiO

作　　者：董明慧 王学文 苑光明 张彩丽[2] Dong Minghui;Wang Xuewen;Yuan Guangming;Zhang Caili(Qilu Institute of Technology,Jinan 250200;School of Materials Science and Engineering,Taiyuan University of Technology,Taiyuan 030024)

机构地区：[1]齐鲁理工学院,济南250200 [2]太原理工大学材料科学与工程学院,太原030024

出　　处：《化工新型材料》2020年第11期142-146,共5页New Chemical Materials

基　　金：国家自然科学基金(51874079);齐鲁理工学院高校科技计划项目(QL19K033)。

摘　　要：锐钛矿TiO2能够用于光解水制氢,但是由于带隙较宽在一定程度上制约了可见光的吸收。采用第一性原理研究了Au-X(X=F、Cl、Br、I)共掺杂对锐钛矿TiO2电子结构、光学性质和带边位置的影响。结果表明:Au-X(X=F、Cl、Br、I)共掺杂锐钛矿TiO2的结合能是负值,因此结构稳定;共掺杂能够明显减小TiO2的带隙宽度,且在禁带中引入了杂化能级,有利于可见光吸收和阻止光生载流子复合;Au-F、Au-Cl和Au-Br共掺杂体系满足光催化水解制氢的条件。In the hydrogen production procedure,anatase TiO2 has been used for splitting water to produce hydrogen.However,the reaction can not be driven by the visible light because of its wide energy band gap.First principle was used to study the electronic structures,optical properties,and band energy positions of Au-X(X=F,Cl,Br,I)codoped anatase TiO2.The results revealed that the structures of Au-X(X=F,Cl,Br,I)co-doped anatase TiO2 were stable because of the negative binding energies.Co-doping can significantly reduce the band gap of TiO2,and introduced a hybrid energy level into the forbidden band,which was beneficial to visible light absorption and prevention of photogenerated carrier recombination.Au-F,Au-Cl and Au-Br co-doped systems satisfied the conditions of photocatalytic hydrolysis to produce hydrogen.

关 键 词：锐钛矿二氧化钛 第一性原理 电子结构 光学性质 

分 类 号：O641[理学—物理化学]