Density functional theory study of the reaction of iron atom with NO

Density functional theory( DFT) calculations have been carried out to study the micro- mechanism for reaction of iron atom with NO. The geometry optimizations of reactants,transition states,intermediates and products of the reactions of sextet and quartet states were completely optimized,and all the transition states were verified by the vibrational analysis and the intrinsic reaction coordinate calculations. Then the potential energy surface( PES) were obtained and crossing points were investigated. Results showed that the reaction of iron atom with NO was a typical two- state reaction( TSR). One crossing point appeared in the reaction channels 1,Two crossing points appeared in the reaction channels 2,while three crossing points appeared in the reaction channels3 between the quartet and the sextet potential energy surfaces,which would effectively reduce the activation energy and increase the release of reaction heat,play a significant and beneficial role in the kinetic and thermodynamic aspects of this catalytic reaction.