Catalytic activity prediction of different metal surfaces for N2O catalytic decomposition by density functional theory

The catalytic activity trends of four different metal surfaces (Rh, Pd, Pt and Ni) for N2O direct catalytic decomposition were analyzed and predicted using density functional theory (DFT). Some adsorption features on different metal surfaces were investigated, such as the structure, electron and energy of two important N2O adsorption sites: the top site and the flat-bidentate site. The DFT results show that the adsorption energy of N2O on the top site over Rh, Pd and Pt metal surfaces was negative, which indicates that N2O can be easily adsorbed on these metal surfaces. The difficulty of the N–O bond breakage in the flat-adsorbed N2O was analyzed by combining the molecular structure, density of state and charge density to predict the catalytic activity of different metal surfaces. The catalytic activity trend of different metal surfaces for N2O decomposition is determined as Rh > Pd > Pt > Ni, which is consistent with the corresponding experimental results.