In this study, the gas phase MO₂ (M=Ti, Zr) assisted detoxication of tabun (nerve agent) was explored by employing DFT, where the energetics of assisted pathways were compared with that of the respective unimolecular pathways. A total of six detoxication pathways were explored among which γ-H assisted decomposition pathway was the most favored one. The activation barrier of the rate determining step (RDS) of each assisted detoxication pathways was significantly lower than that of the respective unimolecular pathway. Among two assisting reagents, the assisting capability of ZrO₂ was found to be better than that of TiO₂.

中文翻译：

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DMO研究分子MO ₂（M = Ti，Zr）试剂对塔宾解毒的辅助行为的探索

在这项研究中，采用DFT探索了气相MO ₂（M = Ti，Zr）辅助塔宾（神经毒剂）的解毒作用，其中将辅助途径的能量与相应的单分子途径的能量进行了比较。共探索了六个脱毒途径，其中γ-H辅助分解途径是最优选的。每个辅助解毒途径的速率决定步骤（RDS）的激活障碍显着低于相应的单分子途径的激活障碍。在两种辅助试剂中，发现ZrO ₂的辅助能力优于TiO ₂的辅助能力。