Devautour-Vinot, S.

Faucher, F.

Guillou, N.

Maurin, G.

Mileo, P.

Mouchaham, G.

Serre, C.

Vimont, Alexandre

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Proton-Conducting Phenolate-Based Zr Metal–Organic Framework: A Joint Experimental–Modeling Investigation

The
proton-conduction
performances of the chemically stable porous
zirconium phenolate MIL-163 MOF were characterized for the first time
by complex impedance spectroscopy. Whereas this large square-shaped
channel-like MOF exhibits very poor conductivity under anhydrous conditions,
measurements performed at 90 °C and 95% relative humidity evidenced
a superprotonic behavior with a conductivity of 2.1 × 10–3 S·cm–1, among the highest
values reported so far for water-stable MOFs. This experimental investigation
was further supported by Monte Carlo simulations to shed light on
the effects of both the guest molecules (i.e., dimethylamine and water)
and the acidic protons from the constitutive inorganic chains on the
conduction properties of this porous hybrid solid. It was found that
the water molecules form a three-dimensional hydrogen-bond network
leading to the formation of multiple pathways that bridge the acidic
Zr-bonded phenol groups of the organic linker, which act as a proton
source. The dimethylamine molecules were revealed to form single hydrogen
bonds with H2O without leading to a disruption of the water
hydrogen-bond network. This offers an optimal situation for the water-mediated
transfer of protons over long distances at the origin of the good
proton-conducting performance of MIL-163

P. G.
M. Mileo (3239742)

S. Devautour-Vinot (3239736)

G. Mouchaham (3239745)

F. Faucher (3239739)

N. Guillou (3239748)

A. Vimont (1959220)

C. Serre (1503694)

G. Maurin (1467919)

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Proton-Conducting Phenolate-Based Zr Metal–Organic
Framework: A Joint Experimental–Modeling Investigation

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https://figshare.com/articles/Proton-Conducting_Phenolate-Based_Zr_Metal_Organic_Framework_A_Joint_Experimental_Modeling_Investigation/4059657

Proton-Conducting Phenolate-Based Zr Metal–Organic Framework: A Joint Experimental–Modeling Investigation

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