Theoretical Study of NO Decomposition on Cu-ZSM-5 Catalyst Models Using the Density Functional Method

The decomposition mechanisms of NO on Cu-ZSM-5 catalyst models were theoretically investigated. The structure and frequency of adsorbed NO on Cu-ZSM-5 and the poisoning of Cu-ZSM-5 by oxygen can be reproduced by the calculations using the density functional method with Huzinaga's MIDI+P basis set.