O-F-Com-4 The Role of Surface Oxides in NOx Storage Reduction Catalysts: A DFT and kMC Study

Friday, June 7, 2013: 9:00 AM
Combs Chandler (Galt House Hotel)
Zhenjuan Ni1, Max Hoffmann2, Payoli Aich1, Karsten Reuter2 and Randall J. Meyer1, (1)University of Illinois at Chicago, USA, (2)Technical University of Munich, Germany.
The stability of monolayer PdO/Pd(100) has been tested using a combination of DFT based ab initio thermodynamics and kinetic monte carlo simulations. The thin film is found to be stable over a wide range of O2 (lean burn conditions) and H2 (fuel rich conditions) partial pressures at typical operating temperatures.

Extended Abstracts: