کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
1592381 | 1515631 | 2013 | 5 صفحه PDF | دانلود رایگان |
![عکس صفحه اول مقاله: First principle study of CuN, Cu and N-doped anatase TiO2 First principle study of CuN, Cu and N-doped anatase TiO2](/preview/png/1592381.png)
• CuN, Cu and N-doped anatase TiO2 are studied by using DFT.
• The Cu interstitial and N substitutional co-doped TiO2 are most favorable structure.
• The band gap is the smallest in V region after CuN co-doped TiO2.
• The activity of CuN co-doped is highest than that of corresponding single atom doped.
Cu, N and CuN-doped anatase TiO2 are studied using density functional theory (DFT). It is found the band gap decreases after CuN co-doped. The intensity of adsorption spectra increases in the following order: CuN codoped⪢Cu-doped⪢N-doped⪢pure anatase in visible region, indicating that the electrons on the valence band easily transit to the conduction band. In other words, theoretic calculation shows that the photocatalytic activity of CuN co-doped is higher than that of the corresponding single Cu or N-doped.
Journal: Solid State Communications - Volume 164, June 2013, Pages 27–31