Dual Role of Water in Heterogeneous Catalytic Hydrolysis of Sarin by Zirconium-Based Metal–Organic Frameworks,ACS Applied Materials & Interfaces

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Dual Role of Water in Heterogeneous Catalytic Hydrolysis of Sarin by Zirconium-Based Metal–Organic Frameworks
ACS Applied Materials & Interfaces ( IF 8.3 ) Pub Date : 2018-05-18 00:00:00 , DOI: 10.1021/acsami.8b03544
Mohammad R. Momeni ₁ , Christopher J. Cramer ₁

Affiliation

Recent experimental studies on Zr^IV-based metal–organic frameworks (MOFs) have shown the extraordinary effectiveness of these porous materials for the detoxification of phosphorus-based chemical warfare agents (CWAs). However, pressing challenges remain with respect to characterizing these catalytic processes both at the molecular and crystalline levels. We here use theory to compare the reactivity of different zirconium-based MOFs for the catalytic hydrolysis of the CWA sarin, using both periodic and cluster modeling. We consider both hydrated and dehydrated secondary building units, as well as linker functionalized MOFs, to more fully understand and rationalize available experimental findings as well as to enable concrete predictions for achieving higher activities for the decomposition of CWAs.

中文翻译：

水在锆基金属-有机骨架多相催化水解沙林中的双重作用

最近对基于Zr ^IV的金属有机框架（MOF）进行的实验研究表明，这些多孔材料对磷基化学战剂（CWA）的排毒具有非凡的效果。然而，在分子和晶体水平上表征这些催化过程仍然是紧迫的挑战。在这里，我们使用理论比较周期和聚类模型，比较了基于锆的MOF对CWA沙林的催化水解的反应性。我们认为水合和脱水的二级建筑单元，以及连接子官能化的MOF，都可以更充分地理解和合理化可用的实验结果，并使实现CWAs分解的更高活性的具体预测成为可能。

更新日期：2018-05-18

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