We report the adsorption characteristics of NH3 on the periodic model of acidic mordenite (H-MOR), which is unique and different from the conventional bare- and embedded-cluster description of the zeolite active site, and that the calculated adsorption energy is very close to the experimental results. Moreover, for the first time, the dynamic behavior of ammonium ion interacting with the zeolites lattice is studied. Our main finding is that the protons are in continuous transfer in-between NH4+ ion and the lattice oxygen atoms around the aluminum site.
|ジャーナル||Studies in Surface Science and Catalysis|
|出版ステータス||Published - 2004|
ASJC Scopus subject areas