Rational design of a donor–acceptor structure in covalent heptazine frameworks to boost photocatalytic nitrogen fixation†

Herein, the construction of potential donor–acceptor (D–A) structures was guided using density-functional theory (DFT) calculations. The photocatalytic nitrogen fixation performance of was then experimentally determined to be 327.58 μmol g⁻¹ h⁻¹, which was attributed to its efficient photo-induced charge separation and migration ability.