I will report the results of our latest computational study of metal clusters supported on Zr-based nodes of the NU-1000 metal–organic framework. We show that the energy barriers for dissociative adsorption of propane on two-atom heterobimetallic clusters decrease with decreasing valence of the dopant metal. Systematic changes in spin density and charge on the bridging oxygen atom are noted upon addition of a low-, same-, and high-valent dopant to cobalt (M-O-Co).

Modeling C–H Bond activation on bimetallic two-atom Co-M oxide clusters deposited on Zr-based MOF nodes

255th National Meeting (2018)

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