Enhanced photocatalytic NH3 synthesis for Bi2MoO6 regulated by doping of fluorine and iodine

This study presents a novel fluorine and iodine co-doped Bi 2 MoO 6 (Bi 2 MoO 6 –F–I) photocatalyst prepared using a solvothermal method . The photocatalytic performance of Bi 2 MoO 6 –F–I in N 2 photocatalytic reduction to NH 3 is considerably enhanced compared to that of pristine Bi 2 MoO 6 . The experimental findings and theoretical calculations reveal that F − substitute lattice O 2− in Bi 2 MoO 6 , creating a -Mo-F-Mo- configuration, while I − modifies the surface, forming -Bi-I species in Bi 2 MoO 6 –F–I, which serve as high-adsorption centres and active surface sites, facilitating N 2 and H 2 O molecule adsorption and activation on the surface. The synergistic effect of F − doping and -Bi-I surface species optimizes the band structure of Bi 2 MoO 6 –F–I, aligning more effectively with the redox potential of N 2 photoreduction, which consequently promotes photogenerated carrier separation and redox capability. The remarkable improvement in the photocatalytic performance of Bi 2 MoO 6 –F–I in N 2 photoreduction to NH 3 lays foundation for designing and fabricating high-performance Bi 2 MoO 6 -based photocatalysts.