Theoretical study on the Si-doped graphene as an efficient metal-free catalyst for CO oxidation

In this work, the metal-free Si-graphene can weaken the CO adsorption and facilitates the O2 adsorption. The preadsorbed O2 molecule on the Si-atom can greatly enhance the adsorption of CO molecule. The CO oxidation reaction has relatively low energy barriers by the Eley-Rideal reactions. The results validate the reactivity of catalysts on the atomic-scale and initiate a clue for fabricating metal-free catalysts with low cost and high activity.