Exploration of assisting behavior of molecular-MO2 (M = Ti, Zr) reagents towards the detoxication of tabun: A DFT study.

Graphical abstract Highlights • DFT employed gas phase detoxication of Tabun (nerve agent) has been explored. • Energetics of assisted detoxication pathways are compared with unimolecular processes. • RDS of each assisted pathway is ∼20.0 kcal/mol lower than the respective unimolecular process. • γ-H assisted decomposition process is the most favored detoxication pathway. • ZrO 2 acts as better assisting reagent than TiO 2. Abstract In this study, the gas phase MO 2 (M = Ti, Zr) assisted detoxication of tabun (nerve agent) is explored by employing DFT, where the energetics of assisted pathways are compared with the respective unimolecular pathways. A total of six detoxication pathways are explored among which γ-H assisted decomposition pathway is the most favored one. The activation barrier of the rate determining step (RDS) of each assisted detoxication pathways is significantly lower than that of the respective unimolecular pathway. Among two assisting reagents, the assisting capability of ZrO 2 is found to be better than that of TiO 2. [ABSTRACT FROM AUTHOR]