Sarin Adsorption and Decomposition on Semiwet Surfaces: Density Functional Theory Insight.

bond cleavage and isopropyl elimination, with activation barriers of -179.84 and -200.13 kJ/mol, respectively. The Lewis acidity of the TMOs correlates with Sarin decomposition efficiency, with NiO exhibiting the highest positive charge of +1.29 e. Partial density of states revealed a peak of the highest density, indicating an increased density of states for Ni. This work provides valuable insights into the adsorption and decomposition of Sarin, emphasizing the potential of the TMO-rGO system for the breakdown of organophosphorus nerve agents.