Theoretical Chemical Study on NO Interaction with Cu

Abstract

Results of quantum calculations on the decomposition of NO to N2O in the presence of Cu are reported. Three approaches of NO interacting with Cu and two decomposition channels via cis-and trans-(NO) 2 dimers have been identified. The configuration of NO approaching the Cu atom with N is more stable than the other two configurations. At low temperature, NO is in favor of decomposing to N 2O via the trans-intermediate Min6 in the presence of the Cu atom, because the decomposition activation energy of this channel is only 61.1 kJ/mol at the B3LYP/Lanl2DZ level, and lower than the other decomposition channel's. The potential energy surface (PES) shows that the cis-intermediate Min8 is highly stabilized both thermodynamically and kinetically at low temperature, and the calculation results also suggest that the N-O bond is more easily dissociated than the Cu-O bond in the Min8. Hence, NO decomposition is very different in the gas phase compared with in the presence of Cu.