The ubiquity of water in catalytic systems introduces additional complexity in understanding the interactions between the substrate and active center. The presence of water not only often modifies the observed reactivity, but poses challenges in understanding the mechanistic details of the chemical transformation since water molecules may significantly alter the method by which substrates interact with catalytic surfaces. <i> In situ</i> magic angle spinning nuclear magnetic resonance (NMR) offers a non-destructive means to observe the chemical environments of constituent species at the molecular level under conditions relevant to catalysis. Employing our recently-developed gas-tight NMR rotors enables the study of such systems under relatively harsh conditions (up to ~100 bar and ~250°C). With this capability, we probe the interactions of water with solid acid catalysts (e.g., silica-supported Al-polyoxometalate and zeolite H-ZSM5) to identify the consequences of water on the active sites and other system components. Density functional theory-based theoretical calculations are implemented to aide in the interpretation of the spectroscopic observations. The recent results presented will offer a unique perspective on understanding the fundamental interactions of water with porous catalysts.

Discerning the fundamental interactions of water with porous catalysts by <i>in situ</i> MAS NMR

2019 Fall National Meeting

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Discerning the fundamental interactions of water with porous catalysts by in situ MAS NMR