OA44 Molecular-level understanding of WGS and r-WGS pathways in reforming processes on Rh

Wednesday, June 8, 2011: 2:50 PM
Cabot Ballroom (Detroit Marriott Hotel at the Renaissance Center )
Matteo Maestri, Dipartimento di Energia, Politecnico di Milano, Milano, Italy and Karsten Reuter, Chemistry Department, Technische Universität München, Garching, Germany
Efficiently combining first-principles and semi-empirical methods we identified the elementary steps that govern CO2 production/consumption in reforming processes on Rh at different operating conditions. These findings provide peculiar insights to rationalize the complex experimental evidence both in terms of involved elementary steps and their kinetic relevance.

Extended Abstracts: