Chemical
warfare agents (CWAs) are regarded as a critical challenge
in our society. Here, we use a high-throughput computational screening
strategy backed up by experimental validation to identify and synthesize
a promising porous material for CWA removal under humid conditions.
Starting with a database of 2,932 existing metal–organic framework
(MOF) structures, we selected those possessing cavities big enough
to adsorb well-known CWAs such as sarin, soman, and mustard gas as
well as their nontoxic simulants. We used Widom method to reduce significantly
the simulation time of water adsorption, allowing us to shortlist
156 hydrophobic MOFs where water will not compete with the CWAs to
get adsorbed. We then moved to grand canonical Monte Carlo (GCMC)
simulations to assess the removal capacity of CWAs. We selected the
best candidates in terms of performance but also in terms of chemical
stability and moved to synthesis and experimental breakthrough adsorption
to probe the predicted, excellent performance. This computational-experimental
work represents a fast and efficient approach to screen porous materials
in applications that involve the presence of moisture.