A novel mechanism of spin-orientation dependence of O2 reactivity from first principles methods†
Abstract
A new mechanism beyond charge transfer, spin-orientation dependence of O2 reactivity on a ferromagnetic surface, is presented using first-principles methods. O2 favors the anti-parallel configuration at the transition state and a parallel configuration at distances above and below it. This suggests coupling and is found to originate from the unquenched spin moment of O2.