Rose-like I-doped Bi2O2CO3 microspheres with enhanced visible light response: DFT calculation, synthesis and photocatalytic performance

Abstract Based on the crystal structure and the DFT calculation of Bi 2 O 2 CO 3 , I − can partly replace the CO 3 2− in Bi 2 O 2 CO 3 to narrow its bandgap and to enhance its visible light absorption. With this in mind, rose-like I-doped Bi 2 O 2 CO 3 microspheres were prepared via a hydrothermal process. This method can also be extended to synthesize rose-like Cl- or Br-doped Bi 2 O 2 CO 3 microspheres. Photoelectrochemical test supports the DFT calculation result that I- doping narrows the bandgap of Bi 2 O 2 CO 3 by forming two intermediate levels in its forbidden band. Further study reveals that I-doped Bi 2 O 2 CO 3 microspheres with optimized composition exhibit the best photocatalytic activity. Rhodamine B can be completely degraded within 6 min and about 90% of Cr(VI) can be reduced after 25 min under the irradiation of visible light (λ > 400 nm).