Regulating catalytic activity of C2N for the CO oxidation by N2O via deposition of metallic elements: A density functional theory study

Abstract

Converting N2O and CO into harmless gases is an effective solution for several environmental issues. We investigate the catalytic activity of C2N deposited with Al, Fe and Co for the CO oxidation by N2O by density functional theory (DFT) calculations. In this work, we pondered different adsorption sites of C2N such as N-terminal, C-terminal, and metal-terminal. The reaction pathways and energy barriers of two mechanisms: stepwise adsorption and co-adsorption, are scrutinized and compared. Moreover, the O-terminal and N-terminal pathways for N2O adsorption are pondered. The result indicate that deposited metals greatly decrease the reaction energy barrier for the rate-determining step in both the stepwise and co-adsorption reaction mechanisms. In addition, the stepwise adsorption mechanism is more likely to occur than the co-adsorption mechanism. Al@C2N exhibits the best catalytic effect in the stepwise adsorption mechanism and its energy barrier of the rate-determining step is only 1.08 kcal/mol. Fe@C2N shows superior catalytic activity in the co-adsorption mechanism, and its highest energy barrier is 12.62 kcal/mol.