Table · dataset · 2026
Calorimetric and Quasielastic Neutron Scattering Studies on a Mg-Ion Conductor Using a Metal–Organic Framework MIL-101 Involving Acetonitrile
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A metal–organic framework (MOF) MIL-101 containing Mg(TFSI)<sub>2</sub> (TFSI: bis(trifluoromethanesulfonyl)imide) and guest molecules within pores exhibits high Mg<sup>2+</sup> conductivity (>10<sup>–3</sup> S cm<sup>–1</sup>) at room temperature and is attracting attention as a hopeful solid Mg conductor.
Description
To investigate the phase behavior and the dynamics of acetonitrile (AN) molecules in the pores, heat capacity (<i>C</i><sub><i>p</i></sub>) and quasielastic neutron scattering (QENS) experiments were performed for MIL-101/Mg(TFSI)<sub>2</sub>/AN, MIL-101/AN, bulk AN/Mg(TFSI)<sub>2</sub>, bulk AN, and dry MIL-101.
The <i>C</i><sub><i>p</i></sub> measurement of MIL-101/AN revealed a broad phase transition around 110–250 K, corresponding to some sort of order/disorder process of AN molecules within the pores. A similar <i>C</i><sub><i>p</i></sub> peak accompanied by a glass transition at the <i>C</i><sub><i>p</i></sub> rising part appeared in MIL-101/Mg(TFSI)<sub>2</sub>/AN. This glass transition corresponds to the freezing of the AN motion in the pores.
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The samples containing AN exhibited QENS broadening above the phase transitions. The QENS spectra of the samples with Mg(TFSI)<sub>2</sub> were well explained by the jump diffusion model, while those without Mg(TFSI)<sub>2</sub> by the continuous diffusion model. The jump length was about 1.6 Å, which is thought to be related to the connection/disconnection processes of AN molecules to Mg<sup>2+</sup> ions.
The diffusion coefficient of AN molecules decreased in the order of bulk AN > bulk AN/Mg(TFSI)<sub>2</sub> > MIL-101/AN > MIL-101/Mg(TFSI)<sub>2</sub>/AN. Only MIL-101/Mg(TFSI)<sub>2</sub>/AN exhibited non-Arrhenius temperature dependence. These results are consistent with our proposed model that the coordination of AN to Mg<sup>2+</sup> shields interionic electrostatic interactions and enhances the Mg<sup>2+</sup> mobility, leading to the high Mg<sup>2+</sup> conductivity in MIL-101/Mg(TFSI)<sub>2</sub>/AN.
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- DOI doi.org/10.1021/jacs.6c11926.s001 ↗
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- OAI-PMH record api.figshare.com/v2/oai?verb=GetRecord&metadataPrefix=oai_dc&identifier=oai%3Af… ↗
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Provenance · 1 source records, 13 field assertions
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|---|---|---|---|
| ZivaHub | oai:figshare.com:article/34027669 | 13 d ago | JSON v1 |
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