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Mechanical properties of a gallium fumarate metal–organic framework : a joint experimental-modelling exploration

(2017) JOURNAL OF MATERIALS CHEMISTRY A. 5(22). p.11047-11054
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Abstract
A gallium analogue of the commercially available Al-fumarate MOF A520 - recently identified as isotypic to MIL-53(Al)-BDC - has been synthesized for the first time and further characterized in its hydrated and dehydrated forms. The structural response under applied mechanical pressure of this MIL-53(Ga)-FA solid was investigated using advanced experimental techniques coupled with computational tools. Hg porosimetry and high-pressure X-ray powder diffraction (XRPD) experiments evidenced that the pristine dehydrated large pore form undergoes an irreversible structure contraction upon an applied pressure of 85 MPa with an associated volume change of similar to 14% which makes this material promising for mechanical energy storage applications, in particular as a shock absorber. The breathing behavior was further rationalized by performing a series of periodic Density Functional Theory (DFT) calculations with the construction of an energy profile as a function of volume for both MIL-53(Ga)-FA and its aluminium analogue. As such we unravelled the microscopic origin of the difference in pressure-induced behavior for the aluminium and gallium fumarate based materials.
Keywords
ZEOLITIC IMIDAZOLATE FRAMEWORKS, TOTAL-ENERGY CALCULATIONS, CARBON-DIOXIDE CAPTURE, HIGH-PRESSURE BEHAVIOR, WAVE BASIS-SET, FLEXIBLE MIL-53(AL), ADSORPTION, MOF, FLEXIBILITY, TRANSITIONS

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Citation

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MLA
Ramaswamy, Padmini et al. “Mechanical Properties of a Gallium Fumarate Metal–organic Framework : a Joint Experimental-modelling Exploration.” JOURNAL OF MATERIALS CHEMISTRY A 5.22 (2017): 11047–11054. Print.
APA
Ramaswamy, P., Wieme, J., Alvarez, E., Vanduyfhuys, L., Itié, J.-P., Fabry, P., Van Speybroeck, V., et al. (2017). Mechanical properties of a gallium fumarate metal–organic framework : a joint experimental-modelling exploration. JOURNAL OF MATERIALS CHEMISTRY A, 5(22), 11047–11054.
Chicago author-date
Ramaswamy, Padmini, Jelle Wieme, Elsa Alvarez, Louis Vanduyfhuys, Jean-Paul Itié, Paul Fabry, Veronique Van Speybroeck, Christian Serre, Pascal. G. Yot, and Guillaume Maurin. 2017. “Mechanical Properties of a Gallium Fumarate Metal–organic Framework : a Joint Experimental-modelling Exploration.” Journal of Materials Chemistry A 5 (22): 11047–11054.
Chicago author-date (all authors)
Ramaswamy, Padmini, Jelle Wieme, Elsa Alvarez, Louis Vanduyfhuys, Jean-Paul Itié, Paul Fabry, Veronique Van Speybroeck, Christian Serre, Pascal. G. Yot, and Guillaume Maurin. 2017. “Mechanical Properties of a Gallium Fumarate Metal–organic Framework : a Joint Experimental-modelling Exploration.” Journal of Materials Chemistry A 5 (22): 11047–11054.
Vancouver
1.
Ramaswamy P, Wieme J, Alvarez E, Vanduyfhuys L, Itié J-P, Fabry P, et al. Mechanical properties of a gallium fumarate metal–organic framework : a joint experimental-modelling exploration. JOURNAL OF MATERIALS CHEMISTRY A. Royal Society of Chemistry (RSC); 2017;5(22):11047–54.
IEEE
[1]
P. Ramaswamy et al., “Mechanical properties of a gallium fumarate metal–organic framework : a joint experimental-modelling exploration,” JOURNAL OF MATERIALS CHEMISTRY A, vol. 5, no. 22, pp. 11047–11054, 2017.
@article{8537764,
  abstract     = {A gallium analogue of the commercially available Al-fumarate MOF A520 - recently identified as isotypic to MIL-53(Al)-BDC - has been synthesized for the first time and further characterized in its hydrated and dehydrated forms. The structural response under applied mechanical pressure of this MIL-53(Ga)-FA solid was investigated using advanced experimental techniques coupled with computational tools. Hg porosimetry and high-pressure X-ray powder diffraction (XRPD) experiments evidenced that the pristine dehydrated large pore form undergoes an irreversible structure contraction upon an applied pressure of 85 MPa with an associated volume change of similar to 14% which makes this material promising for mechanical energy storage applications, in particular as a shock absorber. The breathing behavior was further rationalized by performing a series of periodic Density Functional Theory (DFT) calculations with the construction of an energy profile as a function of volume for both MIL-53(Ga)-FA and its aluminium analogue. As such we unravelled the microscopic origin of the difference in pressure-induced behavior for the aluminium and gallium fumarate based materials.},
  author       = {Ramaswamy, Padmini and Wieme, Jelle and Alvarez, Elsa and Vanduyfhuys, Louis and Itié, Jean-Paul and Fabry, Paul and Van Speybroeck, Veronique and Serre, Christian and Yot, Pascal. G. and Maurin, Guillaume},
  issn         = {2050-7488},
  journal      = {JOURNAL OF MATERIALS CHEMISTRY A},
  keywords     = {ZEOLITIC IMIDAZOLATE FRAMEWORKS,TOTAL-ENERGY CALCULATIONS,CARBON-DIOXIDE CAPTURE,HIGH-PRESSURE BEHAVIOR,WAVE BASIS-SET,FLEXIBLE MIL-53(AL),ADSORPTION,MOF,FLEXIBILITY,TRANSITIONS},
  language     = {eng},
  number       = {22},
  pages        = {11047--11054},
  publisher    = {Royal Society of Chemistry (RSC)},
  title        = {Mechanical properties of a gallium fumarate metal–organic framework : a joint experimental-modelling exploration},
  url          = {http://dx.doi.org/10.1039/c7ta01559c},
  volume       = {5},
  year         = {2017},
}

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