The first-principles calculations were performed to investigate the stability, band structure, density of states and redox potential of Al-, Ga-, and In-doped monoclinic BiVO4（mBiVO4）. The calculated formation energ...The first-principles calculations were performed to investigate the stability, band structure, density of states and redox potential of Al-, Ga-, and In-doped monoclinic BiVO4（mBiVO4）. The calculated formation energies show that Al-doped mBiVO4 inducing an O vacancy is energetically favorable with a smaller defect formation value. With the incorporation of Al, Ga, and In, the band gap of the doped systems will be narrowed in the order of Al-doped 〈 Ga-doped 〈 In-doped mBiVO4, which is beneficial for the response to the visible light. And the substitution of an Al or Ga for a V atom will significantly enhance the reducibility of mBiVO4, improving the efficiency of H2 evolution from H2 O. Our results show that the photocatalytic activity of mBiVO4 can be modulated by substitutional doping of Al, Ga, and In.展开更多
基金supported by the National Natural Science Foundation of China(21171039,21373048)the Open Foundation of Key Laboratory for High-energy Laser Science of China Academy of Engineering Physics(2012HCF05)
文摘The first-principles calculations were performed to investigate the stability, band structure, density of states and redox potential of Al-, Ga-, and In-doped monoclinic BiVO4（mBiVO4）. The calculated formation energies show that Al-doped mBiVO4 inducing an O vacancy is energetically favorable with a smaller defect formation value. With the incorporation of Al, Ga, and In, the band gap of the doped systems will be narrowed in the order of Al-doped 〈 Ga-doped 〈 In-doped mBiVO4, which is beneficial for the response to the visible light. And the substitution of an Al or Ga for a V atom will significantly enhance the reducibility of mBiVO4, improving the efficiency of H2 evolution from H2 O. Our results show that the photocatalytic activity of mBiVO4 can be modulated by substitutional doping of Al, Ga, and In.
