Zeolites containing metal sites such as Cu, Ni and other metals show promise in their ability to perform challenging chemistries such as methane oxidation and conversion of ethanol to butanes to name a few. This is a result of their unique coordination environments experience by the metal center and confinement effects imposed by the zeolitic framework. Although density functional theory-based simulations have provided many insights into reactivity their ability to be predictive is challenges by not knowing the local geometry or nuclearity of the active site present during catalysis. Furthermore, confined environments impose strict construing upon the reaction environment that necessitate an evaluation of the entropy beyond the traditional harmonic approximation employed by theory. We will present our recent results using AIMD combined with in situ X-Ray spectroscopy simulation to identify and quantify the reactivity of these unique catalysts. We will highlight recent progress towards understanding; the structure of Cu mordenite dimers and trimers relevant to methane activation and oxidation: Cu/Zr/Y beta zeolites for conversion of ethanol of butanes; and Ni MFI catalysts for hydrogenation of alkynes.

Activation and conversion of light hydrocarbons by metal atoms in zeolites: Lessons learned from and about atomistic simulations

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.