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Crystal size: Versus paddle wheel deformability: Selective gated adsorption transitions of the switchable metal-organic frameworks DUT-8(Co) and DUT-8(Ni) / S. Ehrling [et al.] // J. Mater. Chem. A. - 2019. - Vol. 7, Is. 37. - P. 21459-21475, DOI 10.1039/c9ta06781g. - Cited References: 106. - The authors thank DFG (FOR 2433) for financial support. We thank HZB for the allocation of synchrotron radiation beam-time and financial support. PP, TW and TH used high performance facilities of ZIH Dresden. TW thanks the European Social Funds for Germany for a PhD fellowship. . - ISSN 2050-7488
Кл.слова (ненормированные):
Cobalt -- Crystallite size -- Density functional theory -- Dichloromethane -- Inclusions -- Nickel -- Organometallics -- Particle size -- Physisorption -- Single crystals -- Wheels -- X ray powder diffraction
Аннотация: Switchable pillared layer metal–organic frameworks M2(2,6-ndc)2(dabco) (DUT-8(M), M = Ni, Co, 2,6-ndc = 2,6-naphthalenedicarboxylate, dabco = 1,4-diazabicyclo-[2.2.2]octane, DUT – Dresden University of Technology) were synthesised in two different crystallite size regimes to produce particles up to 300 μm and smaller particles around 0.1 μm, respectively. The textural properties and adsorption-induced switchability of the materials, obtained from both syntheses, were studied by physisorption of N2 at 77 K, CO2 at 195 K and n-butane at 273 K, revealing pronounced differences in adsorption behavior for Ni and Co analogues. While the smaller nano-sized particles (50–200 nm) are rigid and show no gating transitions confirming the importance of crystallite size, the large particles show pronounced switchability with characteristic differences for the two metals resulting in distinct recognition effects for various gases and vapours. Adsorption of various vapours demonstrates consistently a higher energetic barrier for the “gate opening” of DUT-8(Co) in contrast to DUT-8(Ni), as the “gate opening” pressure for Co based material is shifted to a higher value for adsorption of dichloromethane at 298 K. Evaluation of crystallographic data, obtained from single crystal and powder X-ray diffraction analysis, showed distinct geometric differences in the paddle wheel units of the respective MOFs. These differences are further disclosed by solid-state UV-vis, FT-IR and Raman spectroscopy. Magnetic properties of DUT-8(Co) and DUT-8(Ni) were investigated, indicating a high-spin state for both materials at room temperature. Density functional theory (DFT) simulations confirmed distinct energetic differences for Ni and Co analogues with a higher energetic penalty for the structural “gate opening” transformation for DUT-8(Co) compared to DUT-8(Ni) explaining the different flexibility behaviour of these isomorphous MOFs.

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Держатели документа:
Department of Inorganic Chemistry, Technische Universitat Dresden, Bergstrasse 66, Dresden, 01069, Germany
University of Sofia, Faculty of Chemistry and Pharmacy, Sofia, 1126, Bulgaria
Leibniz Institute for Solid State and Materials Research, IFW Dresden, Helmholtz-strasse 20, Dresden, 01069, Germany
Wilhelm-Ostwald-Institute of Physical and Theoretical Chemistry, Faculty for Chemistry and Mineralogy, Leipzig University, Leipzig, 04103, Germany
Helmholtz-Zentrum Dresden-Rossendorf, Institute of Resource Ecology, Research Site Leipzig, Permoserstr. 15, Leipzig, 04318, Germany
Kirensky Institute of Physics, Federal Research Center KSC SB RAS, Krasnoyarsk, 660036, Russian Federation
Siberian Federal University, Svobodny Prospect 79, Krasnoyarsk, 660041, Russian Federation
Institute of Automation and Electrometry of the SB RAS, Novosibirsk, 630090, Russian Federation
Research Group Macromolecular Crystallography, Helmholtz-Zentrum Berlin fur Materialien und Energie, Albert-Einstein-Stra?e 15, Berlin, 12489, Germany
Department of Theoretical Chemistry, Technische Universitat Dresden, Berg-strasse 66, Dresden, 01069, Germany

Доп.точки доступа:
Ehrling, S.; Senkovska, I.; Bon, V.; Evans, J. D.; Petkov, P.; Krupskaya, Y.; Kataev, V.; Wulf, T.; Krylov, A. S.; Крылов, Александр Сергеевич; Vtyurin, A. N.; Втюрин, Александр Николаевич; Krylova, S. N.; Крылова, Светлана Николаевна; Adichtchev, S.; Slyusareva, E.; Weiss, M. S.; Buchner, B.; Heine, T.; Kaskel, S.
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Tailoring adsorption induced switchability of a pillared layer MOF by crystal size engineering / L. Abylgazina, I. Senkovska, S. Ehrling [et al.] // CrystEngComm. - 2021. - Vol. 23, Is. 3. - P. 538-549, DOI 10.1039/d0ce01497d. - Cited References: 71. - The authors thank the DFG (FOR 2433 MOF Switches, Project No. 279409724) for financial support. P.P. and J. D. E. thank Center for Information Services and High Performance Computing (ZIH) at TU Dresden for providing high-performance computing facilities. Authors acknowledge Helmholtz-Zentrum Berlin für Materialien und Energie for allocated beamtime at KMC-2 and MX14.2 beamlines. J. D. E. acknowledges the support of the Alexander von Humboldt foundation and HPC platforms provided by a GENCI grant (A0070807069) . - ISSN 1466-8033
Кл.слова (ненормированные):
Adsorption -- Crystals -- Dichloromethane -- Hinges -- Nickel metallography -- Particle size -- Zinc metallography
Аннотация: The pillared layer framework DUT-8(Zn) (Zn2(2,6-ndc)2(dabco), 2,6-ndc = 2,6-naphthalenedicarboxylate, dabco = 1,4-diazabicyclo-[2.2.2]-octane, DUT = Dresden University of Technology) is a prototypical switchable MOF, showing characteristic adsorption and desorption induced open phase (op) to closed phase (cp) transformation associated with huge changes in cell volume. We demonstrate switchability strongly depends on a framework-specific critical particle size (dcrit). Superposed, the solvent removal process (pore desolvation stress contracting the framework) significantly controls the cp/op ratio after desolvation and, subsequently, the adsorption induced switchability characteristics of the system. After desolvation, the dense cp phase of DUT-8(Zn) shows no adsorption-induced reopening and therefore is non-porous for N2 at 77 K and CO2 at 195 K. However, polar molecules with a higher adsorption enthalpy, such as chloromethane at 249 K and dichloromethane (DCM) at 298 K can reopen the macro-sized crystals upon adsorption. For macro-sized particles, the outer surface energy is negligible and only the type of metal (Zn, Co, Ni) controls the DCM-induced gate opening pressure. The node hinge stiffness increases from Zn to Ni as confirmed by DFT calculations, X-ray crystal structural analysis, and low frequency Raman spectroscopy. This softer Zn-based node hinges and overall increased stabilization of cp vs. op phase shift the critical particle size at which switchability starts to become suppressed to even lower values (dcrit ‹ 200 nm) as compared to the Ni-based system (dcrit ≈ 500 nm). Hence, the three factors affecting switchability (energetics of the empty host, (Eop–Ecp) (I), particle size (II), and desolvation stress (III)) appear to be of the same order of magnitude and should be considered collectively, not individually.

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Держатели документа:
Department of Inorganic Chemistry i, Technische Universitat Dresden, Bergstrasse 66, Dresden, 01069, Germany
Faculty of Chemistry and Pharmacy, University of Sofia, Sofia, 1126, Bulgaria
Kirensky Institute of Physics, Federal Research Center KSC SB RAS, Krasnoyarsk, 660036, Russian Federation

Доп.точки доступа:
Abylgazina, L.; Senkovska, I.; Ehrling, S.; Bon, V.; St. Petkov, P.; Evans, J. D.; Krylova, S. N.; Крылова, Светлана Николаевна; Krylov, A. S.; Крылов, Александр Сергеевич; Kaskel, S.
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