High-Performance Styrene Epoxidation with Vacancy-Defect Cobalt Single-Atom Catalysts

Exploring highly active and cost-effective catalysts for styrene epoxidation is of great significance, but it remains challenge to simultaneously achieve excellent conversion and selectivity towards styrene oxide. In this work, the structures and performance of Co, Fe and Cu single atom catalysts (SACs) in styrene epoxidation with TBHP are predicted by DFT calculations. The results reveal that the Co-N structure prefers to gain styrene oxide compared to Fe-N and Cu-N structures. This predicted result is verified via catalytic evaluations, where the Co SACs displayed significantly higher styrene oxide selectivity than Fe and Cu SACs.

Moreover, the activity of Co SAC can be further improved by the construction of unsaturated vacancy-defect cobalt single sites. As a result, an excellent performance with a styrene conversion of 99.9% and a styrene oxide selectivity of 71% is achieved after a reaction time of 8 hours on the optimal Co SAC.