On the catalytic role of Co+ in the oxygen transport activation of N2O by CO

► DFT study of the spin-forbidden reaction of N2O and CO catalyzed by Co+. ► Reactions (2) and (3) are typical “two-state reactivity” (TSR) reactions, two crossing points (CP1 and CP2) are involved. ► The Co+ can work as a catalyst thanks to the two state reactivity phenomenons. ►Because of the large SOC involved, the ISC occur effectively.