Abstract
The adsorption and desorption of N 2O on main-group ion-exchanged ZSM-5 was studied using temperature-programmed desorption (TPD) and density functional theory (DFT) calculations. TPD experiments were carried out to determine the desorbed temperature T max corresponding to the maximum mass intensity of N 2O desorption peak and adsorption capacity of N 2O on metal-ion-exchanged ZSM-5s. The results indicated that T max followed a sequence of Ba 2+ > Ca 2+ > Cs + > K + > Na + > Mg 2+and the amount of adsorbed N 2O on main-group metal cation followed a sequence of Ba 2+ > Mg 2+ > Ca 2+ > Na + > K + > Cs +. The DFT calculations were performed to obtain the adsorption energy ( E ads), which represents the strength of the interaction between metal cations and the N-end or O-end of N 2O. The calculation results showed that the N-end of the N 2O molecule was favorably adsorbed on ion-exchanged ZSM-5, except for Cs-ZSM-5. For alkali metal cations, the E ads of N 2O on cations followed the order which was the same to that of T max: Cs + > K + > Na +. The calculated and experimental results consistently showed that the adsorption performances of alkaline-earth metal cations were better than those of alkali metal cations.
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