In order to systematically investigate the influence of transition Selleck Epacadostat metal doping into anatase TiO2, we adopted the planewave ultrasoft pseudopotential method within the framework of density
functional theory (DFT) to calculate the Palbociclib electronic structures, formation energies, and band edge positions of supercells, in which a Ti atom was substituted by a transition metal atom. Considering the accessibility of the doping metals, the 3d transition metal atoms (M = V, Cr, Mn, Fe, Co, Ni, Cu, and Zn) and the 4d transition metal atoms (M = Y, Zr, Nb, Mo, and Ag) were studied in the present work. Moreover, the present calculation results were compared with the experimental results reported in the literatures. The conclusions are important to understand the reactive mechanism and optimize the performance of TiO2 photocatalysts that are active under visible light irradiation. Methods The electronic structures of the transition metal-doped TiO2 were studied using first-principles calculation with the supercell approach. The unit cell of TiO2 in the anatase structure and the 2 × 1 × 1 supercell model considered in this study are shown in Figure 1a,b. Anatase TiO2 has a tetragonal structure (space group, I41/amd), which contains four titanium atoms and eight oxygen atoms in a unit cell. Our model consists of two unit cells stacked along the a-axes, where one Ti atom
was substituted by a 3d transition metal atom (M = V, Cr, Mn, Fe, Co, Ni, Cu, and Zn) or a 4d transition metal atom (M = Y, PF-02341066 clinical trial Zr, Nb, Mo, and Ag). The atomic percentage of the impurity was 4.17 at.%. Figure 1 Models for calculation. Sodium butyrate (a) Unit cell of anatase TiO2; (b) Structure of 2 × 1 × 1 supercell model of transition metal-doped TiO2. The gray spheres, the red spheres, and the blue sphere
represent Ti atoms, O atoms, and transition metal atom, respectively. DFT calculations  were carried out using Cambridge Sequential Total Energy Package (CASTEP, Accelrys Company, San Diego, CA, USA) [26, 27], with the planewave ultrasoft pseudopotential approach. Our geometry optimizations employed a local density approximation (LDA) exchange-correlation functional, while the Perdew-Burke-Ernzerh (PBE) of the generalized gradient approximation (GGA) was chosen to perform calculations to obtain the electronic structures and accurate formation energies. In these calculations, the cutoff energy of the planewave basis set was 380 eV. The Monkhorst-Pack scheme k-point grid sampling was set as 5 × 5 × 2 for the irreducible Brillouin zone. The Pulay density mixing method was used in the computations of self-consistent field, and the self-consistent accuracy was set to the degree that every atomic energy converges to 2.0 × 10-6 eV. The force on every atom was smaller than 0.05 eV/nm. We calculated the total energy and electronic structures in the supercell under these conditions.