Adsorption Desulfurization on azoles modified ZSM5 zeolite: A theoretical study

초록

The behavior of sulfur dioxide adsorbed in imidazole modified ZSM5 zeolite has been investigated theoretically. The structures of imidazole, triazole, tetrazole and part of compound are optimized by density functional theory B3LYP method in 6-31+g* basis set level. The results show that zeolite ZSM5 present a better adsorption capability to sulfur dioxide after the molecules of azoles are inserted into the zeolite sodalite cage, the adsorption capability is decreasing after the modified molecule is changed from imidazole to tetrazole.