ISIS Neutron and Muon Source Data Journal

Entropy meets enthalpy: accessing vibrational entropy in flexible metal-organic frameworks by using neutron inelastic scattering

Abstract: Flexible metal-organic frameworks (MOFs) such as [Al(bdc)(OH)] (MIL-53) and Zn(C3H3N2) (ZIF-4) have attracted a great deal of attention recently due to their fascinating non-porous to porous phase transition upon the application of external stimuli such as temperature, hydrostatic pressure or gas pressure. Despite the large interest in these materials, lattice dynamic studies focusing on the origin of these phase transitions are rare. In a simple picture, there exists a balance in flexible MOFs between enthalpic effects (dispersion interactions) in the dense modification and entropic contributions (vibrational entropy) in the porous phase, which can be accessed by the external stimulus. To quantify the role of vibrational entropy and access the detailed origin of the phase transition, we here propose an inelastic neutron scattering study on a series of different flexible MOFs.

Public release date: 12 December 2020

Principal Investigator: Dr Gregor Kieslich
Experimenter: Miss Pia Vervoorts
Local Contact: Dr Jeff Armstrong
Experimenter: Dr Yue Wu
Experimenter: Dr Keith Butler

DOI: 10.5286/ISIS.E.87840970

Parent DOI: 10.5286/ISIS.E.RB1720260

ISIS Experiment Number: RB1720260

Part Number: 1

Date of Experiment: 08 December 2017

Publisher: STFC ISIS Neutron and Muon Source

Data format: RAW/Nexus
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Data Citation

The recommended format for citing this dataset in a research publication is as:
[author], [date], [title], [publisher], [doi]

For Example:
Dr Gregor Kieslich et al; (2017): Entropy meets enthalpy: accessing vibrational entropy in flexible metal-organic frameworks by using neutron inelastic scattering, STFC ISIS Neutron and Muon Source, https://doi.org/10.5286/ISIS.E.87840970

Data is released under the CC-BY-4.0 license.