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Calorimetric
and Quasielastic Neutron Scattering Studies
on a Mg-Ion Conductor Using a Metal–Organic Framework MIL-101
Involving Acetonitrile
Shun Sato (189473)
Hiroshi Akiba (2920476)
Yoshinori Ohmasa (23585716)
Takeshi Yamada (160800)
Kaori Taniguchi (17667033)
Masaaki Sadakiyo (1536262)
Iwao Matsuda (1321605)
Genki Kobayashi (1817590)
Osamu Yamamuro (2317810)
Biophysics
Biochemistry
Physical Sciences not elsewhere classified
Medicine
Neuroscience
Pharmacology
Chemical Sciences not elsewhere classified
Astronomical and Space Sciences not elsewhere classified
Biological Sciences not elsewhere classified
Inorganic Chemistry
Mental Health
Plant Biology
rising part appeared
quasielastic neutron scattering
ion conductor using
heat capacity (<
>< sub ><
tfsi )< sub
arrhenius temperature dependence
continuous diffusion model
2 </ sub
></ sub >)
glass transition corresponds
conductivity (> 10
2 +</ sup
jump diffusion model
exhibited qens broadening
101 involving acetonitrile
101 containing mg
></ sub
glass transition
proposed model
diffusion coefficient
room temperature
jump length
exhibited non
p </
c </
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. 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. 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.
2026-09-29T00:00:00Z
Text
Journal contribution
10.1021/jacs.6c11926.s001
https://figshare.com/articles/journal_contribution/Calorimetric_and_Quasielastic_Neutron_Scattering_Studies_on_a_Mg-Ion_Conductor_Using_a_Metal_Organic_Framework_MIL-101_Involving_Acetonitrile/34027669
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