Theoretical study of activation Fe-O bond of FeO+ by CO in the gas phase

摘要

The entire reaction mechanism for the gas phase CO-CC2 conversion by FeO+ is discussed by means of the density functional theory and the intrinsic reaction coordinate approach. The calculated results have strongly indicated that the reaction of CO((1)Sigma(+)) + FeO+((4)Delta/X-6 Sigma(+)) -> CO2((1)Sigma(+)(g)) + Fe+ (F-4/(XD)-D-6) is a spinforbidden reaction between the quartet and the sextet potential energy surfaces (PESs). There is a crossing point between the quartet and the sextet potential energy surfaces which may play a significant role in this reaction, by which the activation energy can be decreased from - 15.1 to -56.4 kJ mol(-1) at the reaction system.