(674g) Computational Screening of Metal-Organic Frameworks for Adsorption of Organophosphate Chemical Warfare Agents

Although significant efforts have been made in developing new materials and methods for the adsorption and detoxification of different classes of chemical warfare agents (CWAs), fundamental understanding of the adsorption and decomposition of such compounds by catalytic materials is lacking. Among the most promising materials in recent years are a class of nanoporous materials named metal-organic frameworks (MOFs). MOFs have wide ranging pore window sizes, volume, and chemistries; however, to date no work has been done to systematically probe these properties and their relationship to CWA adsorption.

In this work, we used Monte-Carlo simulations to probe the adsorption of CWAs and simulants in MOFs. Calculated Henry’s coefficients were used to first screen the CoRE MOF database of several thousand structures to obtain high performing materials in a series of simulants and live agents. Roughly 100 MOFs were down-selected and studied in detail to identify structural properties of the best performing MOFs. UiO-66 and its derivatives, which are widely studied materials for the deactivation of CWAs, were also included in the studies as a benchmark. Moreover, our results indicate that not all simulants reliably mimic the behavior of live agents; an important result considering working with live agents is dangerous, costly, and time consuming.

This work is supported by the Laboratory Directed Research and Development Program at Sandia National Laboratories. Sandia National Laboratories is a multimission laboratory managed and operated by National Technology and Engineering Solutions of Sandia, LLC., a wholly owned subsidiary of Honeywell International, Inc., for the U.S. Department of Energy’s National Nuclear Security Administration under contract DE-NA-0003525.