Automatic Generation of Microkinetic Mechanisms for Heterogeneous Catalysis

A novel approach is presented for generating microkinetic mechanisms in heterogeneous catalysis. The open-source software RMG-CAT automatically develops a detailed list of elementary surface reactions, including thermodynamic properties for the adsorbates and parametrized rate coefficients for the reactions. The software proposes numerous possible surface intermediates and reactions, but it only retains those species that have a sufficiently high rate of formation. RMG-CAT was tested on the dry reforming of methane on nickel. The software correctly found the same set of elementary reactions as in a previously compiled microkinetic mechanism, demonstrate the potential of this approach for predicting the dominant pathways in as well as a few missing reactions. These results heterogeneous catalysis.