From World War I to modern terrorism efforts, chemical warfare agents (CWAs) have presented persistent threats to both soldiers and civilians. Among these, nerve agents such as Sarin are especially toxic due to their rapid inhibition of the nervous system. Effective mitigation strategies therefore require catalysts capable of degrading these compounds safely and efficiently. In this study, the degradation of Sarin was modeled over various graphene-supported single-atom catalysts (SACs) using kinetic and thermodynamic analyses. Key degradation pathways, including hydrolysis and dealkylation, were considered to study rate-determining steps and major reaction products. Batch reactor models, developed under isothermal conditions with no pressure drop, were used to characterize the product conversion and selectivity profile of Sarin degradation mechanisms across various metal types for SACs. These findings provide insight into how catalyst composition and reaction environment influence degradation performance, supporting the design of more effective single-atom catalysts for CWA neutralization and environmental remediation.
