中文摘要：

An effective structural codoping approach is proposed to modify the photoelectrochemical(PEC)properties of anatase TiO2by being doped with nonmetal(N or/and C)and transition metal(Re)elements.The electronic structures and formation energies of different doped systems are investigated using spin-polarized density functional theory.We find that(C,Re)doped TiO2,with a low formation energy and a large binding energy,reduces the band gap to a large extent,thus it could contribute to the significant enhancement of the photocatalytic activity in the visible-light region.It should be pointed out that,to be successful,the proper proportion of the dopants C and Re should be controlled,so that reasonable PEC properties can be achieved.

英文摘要：

An effective structural codoping approach is proposed to modify the photoelectrochemical （PEC） properties of anatase TiO2 by being doped with nonmetal （N or/and C） and transition metal （Re） elements. The electronic structures and for- mation energies of different doped systems are investigated using spin-polarized density functional theory. We find that （C, Re） doped TiO2, with a low formation energy and a large binding energy, reduces the band gap to a large extent, thus it could contribute to the significant enhancement of the photocatalytic activity in the visible-light region. It should be pointed out that, to be successful, the proper proportion of the dopants C and Re should be controlled, so that reasonable PEC properties can be achieved.