O-W-Com-11 Theoretical Evidence for Dimeric Cu Species as the Active Sites for NO Oxidation on Cu-SSZ-13 Zeolite Catalyst

Wednesday, June 5, 2013: 2:30 PM
Combs Chandler (Galt House Hotel)
Trunojoyo Anggara1, Christopher Paolucci1, Anuj Verma2, Atish Parekh2, Shane A. Bates2, W. Nicholas Delgass2, Fabio H. Ribeiro2 and William F. Schneider1, (1)University of Notre Dame, USA, (2)Purdue University, USA.
DFT calculations on NO oxidation mechanism are evaluated on single and dimeric Cu species for Cu-SSZ-13 zeolite. Dimeric Cu species provides a more accessible pathway for NO oxidation than single Cu, which is shown to be consistent with the experimental observation.

Extended Abstracts: