2024
DOI: 10.1021/acs.jpcc.4c01312
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Mechanistic Diversity in the Hydrolysis of Sarin by Single Transition-Metal Atoms on MOF-808

Carl Fossum,
Diego Troya

Abstract: Zr-based metal−organic frameworks (Zr-MOFs) are one of the most promising materials for the decomposition of chemical warfare nerve agents. We present a study of the hydrolysis reaction mechanism of nerve agent sarin catalyzed by Zn(II) and Ti(IV) single atoms on the Zr-MOF MOF-808. We reveal that upon binding of the nerve agent to the catalyst, conformational isomerism leads to a great diversity of hydrolysis reaction mechanisms. Each mechanism follows an addition−elimination sequence but differs markedly in … Show more

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