Recently we have illustrated the successful use of the kinetics and mechanistic of the self-coupling of methanol determined studies on single crystals of gold for the prediction of catalytic selectivity for the steady state reaction over nanoporous gold under normal catalytic conditions.     In this talk we compare that analysis with the results obtained starting with rate constants for the elementary steps that were determined using DFT computations.  Though the results of the two studies show similar patterns of the dependence of selectivity on the reactant partial pressure and temperature, the theoretical predictions do not accurately predict catalyst performance.  Possible routes toward improvement will be discussed.

Predicting reactor performance for oxygen-assisted coupling of alcohols: DFT-based  versus ultrahigh vacuum kinetics-based microkinetic modeling

2019 Spring National Meeting

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