Density functional study of the activity of gold-supported ZSM-5 zeolites for nitrous oxide decomposition

► We study an effect of Au species embedded in ZSM-5 zeolite for N2O decomposition. ► Au0 system provides a lower activation energy as compared to Au+ system. ► Charge transfer between N2O and metals is an important factor for N2O decomposition. ► Zeolite framework assists the reaction by facilitating charge transfer. ► Results are useful for research concerning reduction of harmful gases.