There is a need for the development of non-aqueous based approaches to facilitate the degradation of organophosphates in contaminated electronic equipment, including the discovery of new solutions for the damage-free decontamination of sensitive electronics. Novel technologies involving metal-organic framework materials (MOFs) can help enable the development of new chemistry approaches that can address this important technology gap. Here we present a comprehensive experimental-molecular modeling study focused on investigating the effectiveness of related hexa- and nonanuclear metal cluster-based MOF materials platforms with active Lewis acid sites for the solvolysis of organophosphates. The catalytic activity is largely dependent on the metal identity and particle size. We show that the guest binding properties at the metal site, as well as homogeneous dispersions are critical in order to optimize the reaction conditions for the MOF-catalyzed decomposition of guests. Complementary density functional theory (DFT) methods were employed to elucidate the adsorption properties and reaction pathways for the decomposition of organophosphates in these systems. Primarily, we focused on gas-phase cluster models to study the degradation events. Solvent effects were included both explicitly and implicitly. Overall, our findings provide unique insight into ligand functionalization and metal site selection needed to increase the efficiency of the deactivation process.

Insights into the MOF-based degradation of organophosphates in non-aqueous media: A combined experimental-modeling study

254th National Meeting (2017)

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