Catalytic oxidation of CO with N2O on Fe-porphyrin catalyst

Abstract

The oxidation mechanism of CO to CO2 catalyzed by Fe-porphyrin using N2O as oxidizing agent has been studied by M06-L method. The reaction mechanism consists of two consecutive steps: the decomposition of N2O to produce Fe-O species and subsequently the conversion of CO to CO2. The adsorption energies are -3.8 kcal/mol for N2O on Fe-porphyrin and -24.1 kcal/mol for CO on Fe(O)-porphyrin. The calculated activation energies are 26.1 and 11.4 kcal/mol for the first and second steps, respectively. The calculation results predict that the reaction could process under mind condition due to the small activation energies and high exothermic reaction. For the environmental implication, the Fe-porphyrin is predicted as a potential catalyst for the reduction of N2O and the oxidation of CO at ambient condition.