We employ computational modeling to understand the activity of metal catalysts supported on Zr<sub>6</sub>nodes in metal–organic frameworks (MOFs) for reactions related to natural gas conversion, like catalytic oligomerization of abundant C1, C2, and C3 hydrocarbons to longer congeners or selective oxidation to alcohols or other fuel molecules. In this lecture I will report our recent efforts in modeling ethene and propene oligomerization catalyzed by nickel-functionalized nodes of MOFs.<br/> <br/>

Computational design of functionalized metalorganic frameworks for catalysis

2019 Spring National Meeting

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Computational design of functionalized metalorganic frameworks for catalysis

Computational design of functionalized metalorganic frameworks for catalysis