Theoretical studies on the reaction of NO2 with CO catalyzed by bare Os+ cations and its kinetic information
Abstract The potential energy surface crossings for reaction between NO 2 ( 2 A 1 ) and CO( 1 ∑ + ) catalyzed by Os + have been investigated using the density functional theory (DFT). Minimum-energy crossing points (MECPs) between the potential energy surfaces and the possible spin inversion process are discussed by means of spin–orbit coupling (SOC) calculations. The latter is found to be the energetically favored channel. The energetic span ( δE ) model has been applied in this cycle to obtain some kinetic information. TDTS (TOF-determining transition state) and the TDI (TOF-determining intermediate) were confirmed, and TOF (E-representation) was calculated at different temperatures.