The Role of Surface Oxides in NOx Storage Reduction Catalysts: A DFT and kMC Study

Ni, Zhenjuan

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:

Ni_UIC_NAM23.pdf (266.2KB) - Extended Abstract

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