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, as well as a few missing
reactions. These results demonstrate the potential of this approach
for predicting the dominant pathways in heterogeneous catalysis.