Role of zeolite framework in Cu-ion-exchanged zeolites for the decomposition of NO as investigated by molecular dynamics and computer graphics

Abstract

Molecular dynamics (MD) method and computer graphics (CG) were applied to understanding the role of ZSM-5 framework in CuZSM-5 for the direct decomposition of NO to N 2 and O 2 . On the basis of the calculated results for various states of Cu + and Cu 2+ ions in ZSM-5, relative stability of Cu + to Cu 2+ in ZSM-5 was found to provide one of the reasons for the high activity of CuZSM-5. The increase in Si/Al ratio in CuZSM-5 was also calculated to be favorable for the reaction, in agreement with experiments.