Metal-free C2N doped with sp2-hybridized B atom as high-efficiency photocatalyst for nitrobenzene reduction reaction: A density functional theory study

Developing low-cost and efficient materials for nitrobenzene reduction reaction (NBRR) is attractive and challengeable. Great research efforts have been made in metal-based materials, while the metal-free catalysts for nitrobenzene (Ph-NO2) conversion have been rarely explored. Herein, by means of density functional theory (DFT) calculations, the potential of B-doped C2N as metal-free photocatalyst for NBRR was systematically investigated. The results reveal that the sp(2)-hybridized B doped C2N at N site (B-N-C2N) exhibits high catalytic activity for nitrobenzene conversion to aniline (Ph-NH2) with a low limiting potential of -0.30 V. Besides, B-N-C2N can improve the photoconversion efficiency by broadening the light absorption of C2N. Therefore, B-N-C2N is a promising metal-free photocatalyst for NBRR, which may open a new avenue for Ph-NO2 conversion under ambient conditions.

Automated summary

The potential of B-doped C2N as a metal-free photocatalyst for nitrobenzene reduction reaction (NBRR) was systematically investigated using density functional theory (DFT) calculations. The results showed that the B-doped C2N material exhibited high catalytic activity for nitrobenzene conversion to aniline, making it a promising metal-free photocatalyst for NBRR.