The mechanism of selective catalytic reduction of NO on Cu-SSZ-13 - a computational study.

The copper-exchanged aluminosilicate zeolite SSZ-13 is a leading catalyst for the selective catalytic reduction of NO. Density functional theory calculations are used to construct a complete catalytic cycle of this process paying special attention to the coordination geometries and redox states of copper. N can be produced in the reduction half-cycle via a nitrosamine intermediate generated from the reaction of the additive reductant NH with a NO intermediate stabilized by the zeolite lattice.