Recent interest in generating propylene via propane dehydrogenation (PDH) has driven a rapid increase in fundamental mechanistic studies of this chemistry, and resulting work has led to the hypothesis that a comparison of propylene desorption energies and activation energies for propylene dehydrogenation may serve as a reasonable descriptor for propylene selectivity.  In this work, we evaluate these suggestions by constructing detailed Density Functional Theory and microkinetic models of PDH on Pt, Pd, and several bimetallic alloys thereof.  The results, which are analyzed in terms of degree of rate control and degree of selectivity control, suggest that, while the comparison of desorption and dehydrogenation energies reasonably tracks selectivity trends in some cases, other elementary steps also contribute to the selectivity control, and such steps should be considered for a more complete deduction of trends.  These elementary properties are discussed in terms of active site ensembles and electronic modifications on the catalyst surfaces, and the analysis further clarifies the mechanisms of coking on these catalysts and suggests strategies by which such coking might be alleviated.<br/>

Propane dehydrogenation selectivity and deactivation on bimetallic alloys: Insights from a surface science approach

Macromolecular Chemistry: The Second Century

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ACS Spring 2020 National Meeting & Expo

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.