Uncertainty quantification, Bayesian statistics, reported experimental literature data, and density functional theory are synthesized to identify the active sites for non-oxidative propane dehydrogenation on platinum catalysts. This study tests three different platinum surface models, Pt(100), Pt(111), and Pt(211). Three experimental data sets, with different numbers of reported observables, such as turnover frequencies, selectivity to propylene, apparent activation energy, and reaction orders, are calibrated and validated for these active site models. This study rejects Pt(100) as an active facet and finds that Pt(211) has evidence for being the most relevant active site on the catalyst. In addition, this study finds that the thermodynamically rate-controlling species on both Pt(111) and Pt(211) is a C3H7* species and that the kinetically rate-controlling step for both Pt(111) and Pt(211) is the second dehydrogenation step from C3H7* to propylene.

Identifying the active site for platinum-catalyzed propane dehydrogenation

ACS Spring 2022

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