A theoretical study of the stability of Cu2+ ion in IM-5 zeolite and the interaction of Cu-IM-5 with NO

摘要: Abstract Experimentally, Cu-exchanged IM-5 zeolite has been found to exhibit excellent catalytic activity in NO x reduction. Unfortunately, the origin of such property still remains obscure due rather complex structure IM-5. In this paper, we made first attempt provide a theoretical rationalization. By calculating (Al, Cu) location energies, stability both Cu 2+ and hydroxyl-Cu (i.e., [CuOH] + ) was considered compared those ZSM-5. It shown that located is comparable The most favorable cation 6-membered ring wall unusual two-dimensional medium-pore channel Moreover, through interaction with copper-exchanged (Cu-IM-5), active center 5-membered ring. relatively high adsorption energies numerous centers Cu-IM-5 might rationalize why more than Cu-ZSM-5 experiment Thus, our results support hydrothermically stable catalyst Cu-ZSM-5.