O-Th-408-7 Can Single Sites Create Multi Peak Spectra? Modeling Finite Temperature Infrared Spectra of CO and NO Adsorbed in Cu-SSZ-13

Thursday, June 18, 2015: 11:00 AM
408-410 (Lawrence Convention Center)
Florian Göltl1, Philippe Sautet2 and Ive Hermans1,3, (1)University of Wisconsin - Madison, USA, (2)University of Lyon and CNRS, ENS-Lyon, France, (3)University of Wisconsin Madison, USA.
In this work we use ab-initio molecular dynamics calculations to calculate the finite temperature IR spectra of CO and NO adsorbed in Cu-SSZ-13. We find complex multi-peak spectra for all sites, which allows to quantitatively assign certain parts of the active site distribution and identify active sites for deNOx-SCR.

Extended Abstracts:

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