(134d) Rmg in 2D: Recent Advances in Automatic Mechanism Generation for Heterogeneous Catalysis

The talk will provide an overview of recent advances in modeling surface reactions in the open-source Reaction Mechanism Generator (RMG), which was originally developed by the Green Group (MIT). The core functionality of RMG was extended to surfaces by West (Northeastern) and Goldsmith (Brown). We are using RMG to build mechanisms for a variety of catalytic processes. The talk will highlight examples of homogeneous/heterogeneous coupling during catalytic combustion, the importance of different reactions in catalytic partial oxidation on different surfaces, and constructing mechanisms for each facet of a nickel nanoparticle in methanation. This work is supported by the Department of Energy.