Aqueous-phase photocatalytic performance of defective carbon nitride: the discrepancy between density functional theory calculations predicting and practical results

Density Functional Theory (DFT) calculation is a powerful tool for inverse design photocatalysts. However, calculated predictions need to be trusted and expected by experimental researchers. Herein, we have selected graphitic carbon nitride (g-C₃N₄) as a representative and constructed atomic-level defects to create theoretical and practical performance discrepancies for comparison and discussion. We predicted the theoretical properties of carbon nitride with different defects by DFT calculations, then tried to synthesize these samples in the experiments, and tested the practical properties of different samples by characterization and two classical aqueous-phase photocatalytic experimental systems (photocatalytic organics degradation and photocatalytic hydrogen peroxide production). The results showed that the theoretical predictions of photocatalysts reach an impressive approximation to the practical performance, especially in the simulation of photoelectric properties and the calculation of intermediate adsorption capacity. This groundbreaking work opens new avenues for photocatalyst prediction.