A key step for the conversion of hydrocarbons to value-added chemicals, such as the production of olefins from alkane dehydrogenation, is the activation of the hydrocarbon C-H bond. C-H activation and alkane dehydrogenation reactions occur due to the oxide acid-base surface functionalities. However, how C-H activation and alkane dehydrogenation activity depend on the strength of oxide acid-base sites is elusive. One reason that hinders our ability to identify the catalytic active sites on metal oxides is the high degree of heterogeneity on the strength of the acid-base sites. In addition, alkane dehydrogenation mechanisms can evolve through different competing reaction pathways and their energetics change with acid-base strength. In this work we develop structure activity relationships on metal oxides applicable to the dehydrogenation of light alkanes, using first-principles-based multiscale modeling. These relationships are able to capture catalytic site heterogeneity on metal oxides and relate elementary reaction steps with acid-base properties of the oxides. Examples include methane activation, alkane dehydrogenation and alcohol dehydration.<br/>

C-H activation on metal-oxides: Computational screening of acid–base properties

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.