Atomic resolution tracking of nerve-agent simulant decomposition and host metal–organic framework response in real space

Terban, Maxwell W.; Ghose, Sanjit K.; Plonka, Anna M.; Troya, Diego; Juhás, Pavol; Dinnebier, Robert E.; Mahle, John J.; Gordon, Wesley O.; Frenkel, Anatoly I.

doi:10.1038/s42004-020-00439-1

Title: Atomic resolution tracking of nerve-agent simulant decomposition and host metal–organic framework response in real space

Journal Article · Mon Jan 04 00:00:00 EST 2021 · Communications Chemistry

DOI:https://doi.org/10.1038/s42004-020-00439-1· OSTI ID:1756298

^[1]; Ghose, Sanjit K. ^[2]; Plonka, Anna M. ^[3]; Troya, Diego ^[4]; Juhás, Pavol ^[2]; Dinnebier, Robert E. ^[1]; Mahle, John J. ^[5]; Gordon, Wesley O. ^[5];

^[6]

Max Planck Inst. for Solid State Research, Stuttgart (Germany)
Brookhaven National Lab. (BNL), Upton, NY (United States)
Stony Brook Univ., NY (United States)
Virginia Polytechnic Inst. and State Univ. (Virginia Tech), Blacksburg, VA (United States)
U.S. Army Combat Capabilities Development Command Chemical Biological Center, Aberdeen, MD (United States)
Stony Brook Univ., NY (United States); Brookhaven National Lab. (BNL), Upton, NY (United States)

Gas capture and sequestration are valuable properties of metal–organic frameworks (MOFs) driving tremendous interest in their use as filtration materials for chemical warfare agents. Recently, the Zr-based MOF UiO-67 was shown to effectively adsorb and decompose the nerve-agent simulant, dimethyl methylphosphonate (DMMP). Understanding mechanisms of MOF-agent interaction is challenging due to the need to distinguish between the roles of the MOF framework and its particular sites for the activation and sequestration process. Here, we demonstrate the quantitative tracking of both framework and binding component structures using in situ X-ray total scattering measurements of UiO-67 under DMMP exposure, pair distribution function analysis, and theoretical calculations. The sorption and desorption of DMMP within the pores, association with linker-deficient Zr6 cores, and decomposition to irreversibly bound methyl methylphosphonate were directly observed and analyzed with atomic resolution.

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Research Organization:: Brookhaven National Lab. (BNL), Upton, NY (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES); US Army Research Office (ARO)

Grant/Contract Number:: SC0012704; W911NF-15-2-0107

OSTI ID:: 1756298

Report Number(s):: BNL-220776-2021-JAAM

Journal Information:: Communications Chemistry, Vol. 4, Issue 1; ISSN 2399-3669

Publisher:: Springer NatureCopyright Statement

Country of Publication:: United States

Language:: English

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Title: Atomic resolution tracking of nerve-agent simulant decomposition and host metal–organic framework response in real space

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