Modulating BODIPY-Based Silver Chalcogenide Cluster-Based Metal–Organic Frameworks for Real-Time Decontamination of a Gaseous Sulfur Mustard Simulant

Chemical warfare agents, such as sulfur mustard (HD), pose an ongoing global threat. To get closer to the actual scene, immediate detoxification of a flowing gaseous HD simulant is indispensable, yet which faces challenges for the current catalysts. Here, we systematically investigate the detoxification of a gaseous HD simulant (2-chloroethyl ethyl sulfide, CEES) by a continuous flow device in gas–solid conditions under visible light irradiation. Notably, a new catalyst (Ag12–BDP-I) was successfully synthesized by ingeniously integrating a boron-dipyrromethene (BDP)-based linker modified with the heavy iodine and silver clusters as the secondary building unit. The adequate porosity, sufficient adsorbate–adsorbent interactions, and favorable hydrophobic microenvironments enable the immediate photocatalytic decontamination of CEES at a flow rate of 20 mL/min, even in the water vapor atmosphere. By combining catalytic characterization and density functional theory calculations, we elucidated the relationship between the material’s structure and performance. This study offers valuable insights into the development of metal–organic frameworks for the decontamination of toxic gaseous substances.