Oxygen Migration and Selective CO and CO2 Formation from Epoxidized Fullerenes

Abstract

Mechanisms for pyrolysis of epoxidized fullerene involving formation of CO, CO2, and O2 gases were studied using density functional theory calculation. From two oxygen atoms on fullerene, a lactone group is formed through migration of an oxygen atom. The lactone group is transformed into either CO2 gas with a monovacancy defect or a combination of an ether group and a ketone group. The ketone group in the combination of the ether group and the ketone group decomposes into CO gas. All of these mechanisms proceed endothermically, but CO gas tends to form more than CO2 gas because the activation energy required for the formation of CO gas is lower than that of CO2 gas. From three oxygen atoms on fullerene, a combination of a lactone group and a ketone group is generated and decomposes into CO and CO2 gases. CO2 gas tends to form more than CO gas because the activation energy required for the formation of CO2 gas is lower than that of CO gas. O2 gas is difficult to desorb because of the high activation energy.