Non-localized charge compensation in zeolites:A periodic DFT study of cationic gallium-oxide clusters in mordenite

摘要

Periodic DFT calculations show that stability of binuclear cationic gallium-oxo clusters in high-sihca zeolites is mainly controlled by the favorable geometrical environment of the Ga~(3+) ions,whereas the effect of the direct interaction with the charge-compensating framework anionic sites is less important.Extraframework cyclic Ga2O2 cations are shown to be active for light alkane dehydrogenation.