The development of new catalytic materials amenable to support the degradation of organophosphates in non-aqueous environments is of great interest. Metal-organic framework materials (MOFs) are emerging as ideal candidates to address this need, due to their highly tailorable structural features.<br/>     Here we detail a comprehensive experimental-molecular modeling study that investigates the effectiveness of MOFs to degrade organophosphates in water-free environments. The primary focus is placed on understanding the effect played by metal and linker functional groups in the degradation process. Representative related materials based on a polynuclear metal clusters were judiciously selected for this study. Concomitantly, the reactivity of relevant simulants as directly compared to that of live agents in organic solvents was also investigated. A variety of experimental tools were used for materials characterization and will be thoroughly detailed in this presentation.<br/>     Complementary insights into the vibrational and structural properties of these materials were provided by periodic density functional theory (DFT) calculations. Gas-phase models of representative clusters were used for binding energy calculations. It was found that structural defects and constraints in the parameters for molecular simulations greatly influence the binding properties of organophosphates in MOFs.<br/>

Efficient MOF-based degradation of organophosphates in non-aqueous environments

255th National Meeting (2018)

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.