Mechanism investigations on CO oxidation catalyzed by Fe-doped graphene: A theoretical study

The reaction mechanism in heterogeneous catalysis which is involving O2 or atomic oxygen has been dicussed intensely because the spin change of O2 molecule and atomic O during the reaction. To understand the mechanism of CO oxidation is key for design of advanced materials. Here we demonstrate spin conversion occurs in the path of CO oxiation on Fe-doped graphene (Fe-Gr) with or without electric field according to our DFT investigations....