International Collaboration in Chemistry: First Principles Multi-Lattice Kinetic Monte Carlo Simulations of NOx Storage Reduction Catalysts

University Of Illinois At Chicago, Chicago IL

Investigators

Abstract

Professor Randall Meyer of the University of Illinois at Chicago is supported by the Chemical Catalysis Program in the Division of Chemistry and the Office of International Science and Engineering to conduct research in collaboration with Professor Karsten Reuter of the Technical University of Munich to develop an integrated multi-scale theoretical approach combining DFT and a multi-lattice first-principles kinetic Monte Carlo (kMC) approach to gain a fundamental understanding of the surface reaction chemistry of exhaust catalysts operating under cycling conditions between oxidizing and reducing environments. The specific application to be investigated is the PdO (101)/Pd (100) surface for the NOx storage reduction (NSR) catalyst system. Material-specific and time-dependent simulation tools that can follow the evolution of the system over the macroscopic time-scales of NSR cycles, while simultaneously accounting for the atomic-scale site heterogeneity and spatial distributions at the evolving surface, will be developed. Professort Reuter is funded by the German funding agency, the DFG. The ability to follow the evolution of surface morphology with atomic-level resolution and at the timescale of a cycle of the exhaust system operation is important from a fundamental catalysis point of view. The proposed methodology is likely to impact simulations of other heterogeneous catalytic systems as well. It will also have important practical applications, such as in automotive vehicles fuel economy. Students will be trained in computational catalysis and will be exposed to an international research experience with opportunities to network with researchers in Germany through a student exchange plan.