O-Th-Com-4 DFT Evidence for Fast NOx SCR on Isolated Cu Sites in SSZ-13

Thursday, June 6, 2013: 9:00 AM
Combs Chandler (Galt House Hotel)
Christopher Paolucci1, Trunojoyo Anggara1, 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.
A microkinetic model for fast NOx SCR on isolated Cu2+ in the zeolite SSZ-13 was hypothesized and then evaluated using DFT calculations on a six T-site cluster model.  The resulting energy pathway, integrated density of states, and thermodynamic evaluation, all provide evidence of Cu2+ as a viable active site.

Extended Abstracts: