Abstract :
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.
