VX is a representative nerve agent and its rapid detoxification relays on the development of catalysts and understanding of the mechanism on an atomic level. Herein, we report that a Lindqvist-type [Nb₆O₁₉]^8- (Nb₆) can effectively catalyze the detoxification of VX simulant, OSDEMP. Within 5 min OSDEMP can be completely converted to the minimally toxic product in the presence of H₂O₂. Various experimental evidences: (1) negligible conversion of DMNP (an organophosphorus ester without S center); (2) effect of solvent polarity; (3) ¹⁸O-labeled experiment confirm that the detoxification of OSDEMP by Nb₆ follows an oxidation pathway. Further experimental and theoretical studies (e.g. spectroscopic analysis, control experiments, kinetic studies, and DFT calculations, etc.) reveal that Nb(ƞ¹-OOH) hexaniobate is the dominant active species and both the formation of Nb(ƞ¹-OOH) hexaniobate species and oxygen transfer process are rate-determining steps. The proposed mechanism can also be applied to the catalytic oxidation of sulfur mustard simulant.

VX是一种典型的神经毒剂，它的快速排毒作用取决于催化剂的发展以及对原子机理的理解。在此，我们报道Lindqvist型[Nb ₆ O ₁₉ ] ^8-（Nb ₆）可以有效地催化VX模拟物OSDEMP的解毒。在H ₂ O ₂存在下，OSDEMP可以在5分钟内完全转化为毒性最小的产品。各种实验证据：（1）DMNP（无S中心的有机磷酸酯）的转化率可忽略不计；（2）溶剂极性的影响；（3）^18个O标记的实验证实了Nb ₆对OSDEMP的解毒作用遵循氧化途径。进一步的实验和理论研究（例如光谱分析中，对照实验中，动力学研究，和DFT计算等）揭示的Nb（ƞ ¹ -OOH）hexaniobate是主导活性种和Nb都形成（ƞ ¹ -OOH）己酸铌的种类和氧的转移过程是决定速率的步骤。所提出的机理也可以应用于芥菜油模拟物的催化氧化。