Ab initio modeling of heterogeneous catalysis: Multiscale analysis of interacting reaction pathways
Juan M. Lorenzi · 2017
Approaches to heterogeneous catalysis which aim at a detailed microscopic understanding necessarily employ simplified models. Simplifications often include (a) using a single crystal model catalyst and (b) treating a reduced reaction network. In this thesis, we use computational modeling to explore some consequences of the latter approximation. In addition, we introduce new methodology for multiscale modeling of reactions with extended reaction networks.