Ab initio study on the CO oxidation on Zn-doped graphene

摘要

The oxidation of CO molecules on Zn-doped graphene has been investigated by using the first principles calculations. Eley-Rideal (ER) oxidation mechanism is considered, where the energy barrier for the rate limiting step (OOCO → CO_2+O) is only 0.42 eV, much lower than that of noble metals. Hirshfeld charge analysis shows that the doped Zn atom would modify the charge distributions of adsorbed O_2 and CO molecules. The charge transfer between the Zn-doped graphene and adsorbed molecules plays an important role for the CO oxidation. Our result shows that Zn-doped graphene is an efficient catalyst for CO oxidation at room