Predictions of Activity Patterns for Methane Reforming Based on Combinatorial Pathway Generation and Energetics
نویسنده
چکیده
We have applied the method to carbon formation in C02 reforming of methane over eight transition metals, starting with a list of 164 elementary steps and published UBI-QEP calculations of their activation energies and using the MECHEM program for combinatorial pathway generation. The predicted coking pattern Fe > Ni > Ru > Rh, Ir, Pd > Cu, Pt is consistent with experimental results from the literature. Current work focuses on deriving an activity pattern for the production of CWH2 in methane reforming.
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