Abstract
We propose a computational method to determine the activity pattern or
rank of alternative catalysts with respect to the formation of target
products. The method involves generating a comprehensive list of
possible pathways from initial reactants to products, which are then
optimized for criteria such as conciseness, energetic barrier, and
maximum stoichiometric yield of products. The output is an overall
ranking of the catalysts together with specific pathways that justify
the ranking. The method is applied to carbon formation in CO2
reforming of methane over eight transition metals, starting with a
list of 164 elementary steps and UBI-QEP calculations of their
activation energies. We adopted the MECHEM program for combinatorial
pathway generation. The coking activity pattern is wholly consistent
with prior experimental results.
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