Catalytic Reduction of N2O by CO on Single-Atom Catalysts Au/C2N and Cu/C2N: A First-Principles Study

The catalytic conversion of greenhouse gases, such as N2O, is a promising way to mitigate global warming. In this work, density functional theory (DFT) studies were performed study N2O reduction by CO over single-atom catalysts (SACs) and compare the performance noble (Au/C2N) non-noble (Cu/C2N) SACs. computational results indicated that on both occurs via two mechanisms: (I) adsorption mechanism—starting from catalysts, decomposes N2 molecule O-M/C2N intermediate, then reacts with O atom intermediate form CO2; (II) mechanism—CO are adsorbed catalyst successively, synergistic reaction produce CO2 directly. show mechanism I exhibits an obvious superiority II for due lower activation enthalpy. enthalpies rate-determining step in 1.10 1.26 eV Au/C2N Cu/C2N, respectively. These imply abundant-earth SAC, can be active expensive Au/C2N. Herein, our research provides theoretical foundation broadens application non-noble-metal