Polyniobate Nanothreads for Decomposition of the Nerve Agent Simulant Dimethyl Chlorophosphate
Source abstract
Abstract
The nanoscale one-dimensional polymeric polyniobate K12[Ti2O2][SiNb12O40]·22H2O (KSiNb) rapidly hydrolyzes the gaseous organophosphorus nerve agent simulant dimethyl chlorophosphate (DMCP). A multimodal approach combining X-ray, IR and Raman spectroscopies and computation reveals that this reaction, involving the initial nucleophilic attack of polyoxometalate (POM) oxygen at phosphorus, is greatly modulated by the polyniobate counterions: the most negative and nucleophilic oxygen atoms in KSiNb, the Ti–O–Ti and Ti–O–Nb oxygen atoms, preferentially bind the potassium counterions, compelling the less negative oxygen atoms to become the nucleophiles. This heretofore unnoted paradigm of the POM counterion location and function could well impact a myriad of POM reaction studies.
Source: openalex_inverted_index · Quality: baseline
Research context
OpenAlex topics: Polyoxometalates: Synthesis and Applications · Chemical Synthesis and Characterization · Covalent Organic Framework Applications
SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.
Affiliations
Department of Materials Science and Chemical Engineering, Stony Brook University, Stony Brook, New York 11794, United States
Cherry L. Emerson Center for Scientific Computation, Emory University, Atlanta, Georgia 30322, United States
Department of Chemistry, Emory University, Atlanta, Georgia 30322, United States
Chemistry Division, Brookhaven National Laboratory (BNL), Upton, New York 11973, United States
Funding
Army Research Office · Defense Threat Reduction Agency · Army Research Laboratory
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