Title

Correlated Multimodal Approach Reveals Key Details of Nerve-Agent Decomposition by Single-Site Zr-Based Polyoxometalates

Department

Chemistry and Biochemistry

Document Type

Article

Publication Date

4-19-2019

Abstract

Development of technologies for protection against chemical warfare agents (CWAs) is critically important. Recently, polyoxometalates have attracted attention as potential catalysts for nerve-agent decomposition. Improvement of their effectiveness in real operating conditions requires an atomic-level understanding of CWA decomposition at the gas–solid interface. We investigated decomposition of the nerve agent Sarin and its simulant, dimethyl chlorophosphate (DMCP), by zirconium polytungstate. Using a multimodal approach, we showed that upon DMCP and Sarin exposure the dimeric tungstate undergoes monomerization, making coordinatively unsaturated Zr(IV) centers available, which activate nucleophilic hydrolysis. Further, DMCP is shown to be a good model system of reduced toxicity for studies of CWA deactivation at the gas–solid interface.

Journal

Journal of Physical Chemistry Letters

Journal ISSN

1359-7345

Volume

10

Issue

9

First Page

2295

Last Page

2299

Digital Object Identifier (DOI)

10.1021/acs.jpclett.9b01002

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