Metal-organic frameworks (MOFs) with Zr-based secondary building units (SBUs) have shown promise as materials for catalytic applications. However, systematic studies to better understand the nature of these active sites independent of the MOF structure have been limited to date. To better understand the effect of the local environment on catalytic performance by Zr-SBUs, we endeavored to synthesize a simplified material consisting of the active zirconia clusters bound to mesoporous silica surfaces. In this work, we describe the synthesis and characterization of several Zr<sub>6</sub>- and Zr<sub>12</sub>-based clusters with a variety of monocarboxylic acid modulators (MCAMs) bound to modified SBA-15 and assess the catalysis of dimethylnitrophosphate (DMNP) by these materials under buffered and non-buffered conditions. The effect of MCAMs on the reactivity of the materials will be discussed and used to determine design principles for more effective catalysts. Computational data corroborating the characterization data will also be presented and used to elucidate the binding configuration of the zirconium clusters to the silica surface to better inform design principles based on potential reaction mechanisms.

Controlling the heterogeneous catalysis of zirconium clusters bound to modified SBA-15

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