DFT Study on Mechanisms of the N2O Direct Catalytic Decomposition over Cu-ZSM-5: The Detailed Investigation on NO Formation Mechanism

Nitrous oxide (N2O) is an industrial emission that causes the greenhouse effect and damages the ozone layer. Density functional theory study on the N2O direct catalytic decomposition over Cu–ZSM-5 has been performed in this paper. Two possible reaction mechanisms for N2O direct catalytic decomposition over Cu-ZSM-5 were proposed (O2 formation mechanism and Nitric oxide (NO) formation mechanism). The geometrical parameters, vibration frequency and thermodynamic data of the intermediate states in each step have been examined. The results indicate that N2O can be adsorbed on active site Cu in two ways (O-terminal or N-terminal), and N2O decomposition reactions can occur in both cases. The NO formation mechanism exhibits higher N2O dissociation reaction due to lower energy barrier.