Experimental and theoretical study on potentiated photocatalytic nitrogen fixation of Mo doped InVO4 nanorods

Photocatalytic nitrogen fixation is acknowledged as an eco-friendly substitute for the conventional Haber-Bosch procedure for nitrogen (N2) conversion into ammonia (NH3). Localized electron-rich oxygen vacancies (OVs) on the surface of indium-based semiconductors have been proven to possess the capacity to capture and activate N2. Herein, oxygen vacancy-enriched Mo doped InVO4 nanorods with preferred orientation have been successfully synthesized via a simple hydrothermal reaction. Doping Mo into InVO4 nanorods can not only generate numerous OVs but also simultaneously modulate their electronic structure, significantly improving the efficiency of photocatalytic nitrogen fixation. Benefiting from the optimal Mo doped content, the 5 %Mo/InVO4 sample presents the optimal photocatalytic performance with the NH3 yield of 162.00 μmol·g−1·h−1, which is 2.4 times higher than that of pristine InVO4 sample. The characterization results reveal that the introduction of OVs augments light consumption and impedes the recombination of photogenerated electrons-hole pairs. Furthermore, the effect of OVs by doping Mo on the nitrogen fixation performance is also verified by the density functional theory (DFT) theoretical calculation. This work provides a new platform for the development of promising catalysts in the photocatalytic nitrogen fixation field, and has certain theoretical and practical value.