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Duet of Acetate and Water at the Defects of Metal-Organic Frameworks
Zhejiang Univ, Ctr Chem High Performance & Novel Mat, Dept Chem, Hangzhou 310027, Zhejiang, Peoples R China. u, Yao.
KTH, School of Engineering Sciences in Chemistry, Biotechnology and Health (CBH), Theoretical Chemistry and Biology. Zhejiang Univ, Dept Chem, Hangzhou 310027, Zhejiang, Peoples R China.
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2019 (English)In: Nano letters (Print), ISSN 1530-6984, E-ISSN 1530-6992, Vol. 19, no 3, p. 1618-1624Article in journal (Refereed) Published
Abstract [en]

Metal-organic frameworks (MOFs) are porous crystalline materials with promising applications in molecular adsorption, separation, and catalysis. It has been discovered recently that structural defects introduced unintentionally or by design could have a significant impact on their properties. However, the exact chemical composition and structural evolution under different conditions at the defects are still under debate. In this study, we performed multidimensional solid-state nuclear magnetic resonance (SSNMR) coupled with computer simulations to elucidate an important scenario of MOF defects, uncovering the dynamic interplay between residual acetate and water. Acetate, as a defect modulator, and water, as a byproduct, are prevalent defect-associated species, which are among the key factors determining the reactivity and stability of defects. We discovered that acetate molecules coordinate to a single metal site monodentately and pair with water at the neighboring position. The acetates are highly flexible, which undergo fast libration as well as a slow kinetic exchange with water through dynamic hydrogen bonds. The dynamic processes under variable temperatures and different hydration levels have been quantitatively analyzed across a broad time scale from microseconds to seconds. The integration of SSNMR and computer simulations allows a precision probe into defective MOF structures with intrinsic dynamics and disorder.

Place, publisher, year, edition, pages
American Chemical Society (ACS), 2019. Vol. 19, no 3, p. 1618-1624
Keywords [en]
Metal-organic frameworks, defects, dynamics, solid-state NMR, molecular dynamics simulations
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URN: urn:nbn:se:kth:diva-248355DOI: 10.1021/acs.nanolett.8b04518ISI: 000461537600026PubMedID: 30716273Scopus ID: 2-s2.0-85061544832OAI: oai:DiVA.org:kth-248355DiVA, id: diva2:1302743
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QC 20190405

Available from: 2019-04-05 Created: 2019-04-05 Last updated: 2019-04-05Bibliographically approved

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Tu, Yaoquan

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