Band gap narrowing of TiO_2 by compensated codoping for enhanced photocatalytic activity  

作　　者：Jindou Huang Shuhao Wen Jianyong Liu Guozhong He 

机构地区：[1]State Key Laboratory of Molecular Reaction Dynamics,Dalian Institute of Chemical Physics,Chinese Academy of Sciences,Dalian 116023,Liaoning,Chinaa [2]Graduate University of Chinese Academy of Sciences,Beijing 100049,Chin

出　　处：《Journal of Natural Gas Chemistry》2012年第3期302-307,共6页天然气化学杂志（英文版）

基　　金：supported by the NKBRSF (2007CB815202);NKBRSF (No. 2009CB220010);NSFC (20833008);NSFC (No. 20973168);the Solar Energy Initiative of the Knowledge Innovation Program of the Chinese Academy of Science (No. KGCX2-YW-394-2)

摘　　要：In this study, we have performed first-principles screened exchanged hybrid density function theory with the HSE06 function calculations of the C-Mo, C-W, N-Nb and N-Ta codoped anatase TiO2 systems to investigate the effect of codoping on the electronic structure of TiO2. The calculated results demonstrate that （W（s）＋C（s）） codoped TiO2 narrows the band gap significantly, and have little influence on the position of conduction band edges, therefore, enhances the efficiency of the photocatalytic hydrogen generation from water and the photodegradation of organic pollutants. Moreover, the proper oxygen pressure and temperature are two key factors during synthesis which should be carefully under control so that the desired （W（s）＋C（s）） codoped TiO2 can be obtained.In this study, we have performed first-principles screened exchanged hybrid density function theory with the HSE06 function calculations of the C-Mo, C-W, N-Nb and N-Ta codoped anatase TiO2 systems to investigate the effect of codoping on the electronic structure of TiO2. The calculated results demonstrate that （W（s）＋C（s）） codoped TiO2 narrows the band gap significantly, and have little influence on the position of conduction band edges, therefore, enhances the efficiency of the photocatalytic hydrogen generation from water and the photodegradation of organic pollutants. Moreover, the proper oxygen pressure and temperature are two key factors during synthesis which should be carefully under control so that the desired （W（s）＋C（s）） codoped TiO2 can be obtained.

关 键 词：hybrid DFT TiO2 codoping thermodynamic stability band gap PHOTOCATALYSTS 

分 类 号：TQ171.112[化学工程—玻璃工业] X703.1[化学工程—硅酸盐工业]