Direct reduction of NO into N 2 catalyzed by fullerene-supported rhodium clusters.

Catalytic conversion of NO has long been a focus of atmospheric pollution control and diesel vehicle exhaust treatment. Rhodium is one of the most effective metals for catalyzing NO reduction, and understanding the nature of the active sites and underlying mechanisms can help improve the design of Rh-based catalysts towards NO reduction. In this work, we investigated the detailed catalytic mechanisms for the direct reduction of NO to N 2 by fullerene-supported rhodium clusters, C 60 Rh 4 + , with density functional theory calculations. We found that the presence of C 60 facilitates the smooth reduction of NO into N 2 and O 2 , as well as their subsequent desorption, recovering the catalyst C 60 Rh 4 + . Such a process fails to be completed by free Rh 4 + , emphasizing the critical importance of C 60 support. We attribute the novel performance of C 60 Rh 4 + to the electron sponge effect of C 60 , providing useful guidance for designing efficient catalysts for the direct reduction of NO.