title: Proton Transport in a Highly Conductive Porous Zirconium-Based Metal-Organic Framework: Molecular Insight.
abstract: The water stable UiO-66(Zr)-(CO2H)2 MOF exhibits a superprotonic conductivity of 2.3×10(-3)  S cm(-1) at 90 °C and 95 % relative humidity. Quasi-elastic neutron scattering measurements combined with aMS-EVB3 molecular dynamics simulations were able to probe individually the dynamics of both confined protons and water molecules and to further reveal that the proton transport is assisted by the formation of a hydrogen-bonded water network that spans from the tetrahedral to the octahedral cages of this MOF. This is the first joint experimental/modeling study that unambiguously elucidates the proton-conduction mechanism at the molecular level in a highly conductive MOF.
authors.affiliation: Institut Charles Gerhardt Montpellier UMR 5253 CNRS UM ENSCM, Université Montpellier, Pl. E. Bataillon, 34095, Montpellier cedex 05, France.
authors.forename: Daiane Damasceno
authors.initials: DD
authors.lastname: Borges
authors.affiliation: Institut Charles Gerhardt Montpellier UMR 5253 CNRS UM ENSCM, Université Montpellier, Pl. E. Bataillon, 34095, Montpellier cedex 05, France. sabine.devautour-vinot@um2.fr.
authors.forename: Sabine
authors.identifier: http://orcid.org/0000-0002-3812-7379
authors.initials: S
authors.lastname: Devautour-Vinot
authors.affiliation: Institut de Recherches sur la Catalyse et l'Environnement de Lyon CNRS, Université de Lyon, 2. Av. A. Einstein, 69626, Villeurbanne, France. herve.jobic@ircelyon.univ-lyon1.fr.
authors.forename: Hervé
authors.initials: H
authors.lastname: Jobic
authors.affiliation: Institut Laue Langevin, BP 156, 38042, Grenoble, France.
authors.forename: Jacques
authors.initials: J
authors.lastname: Ollivier
authors.affiliation: Institut Lavoisier Versailles, UMR 8180 CNRS, Université de Versailles, 45 Av. des Etats-Unis, 78035, Versailles, cedex, France.
authors.forename: Farid
authors.initials: F
authors.lastname: Nouar
authors.affiliation: Institut Charles Gerhardt Montpellier UMR 5253 CNRS UM ENSCM, Université Montpellier, Pl. E. Bataillon, 34095, Montpellier cedex 05, France.
authors.forename: Rocio
authors.initials: R
authors.lastname: Semino
authors.affiliation: Institut Lavoisier Versailles, UMR 8180 CNRS, Université de Versailles, 45 Av. des Etats-Unis, 78035, Versailles, cedex, France.
authors.forename: Thomas
authors.initials: T
authors.lastname: Devic
authors.affiliation: Institut Lavoisier Versailles, UMR 8180 CNRS, Université de Versailles, 45 Av. des Etats-Unis, 78035, Versailles, cedex, France.
authors.forename: Christian
authors.initials: C
authors.lastname: Serre
authors.affiliation: Department of Chemistry and Biochemistry, University of California, San Diego, La Jolla, CA, 92093, USA. fpaesani@ucsd.edu.
authors.forename: Francesco
authors.initials: F
authors.lastname: Paesani
authors.affiliation: Institut Charles Gerhardt Montpellier UMR 5253 CNRS UM ENSCM, Université Montpellier, Pl. E. Bataillon, 34095, Montpellier cedex 05, France.
authors.forename: Guillaume
authors.initials: G
authors.lastname: Maurin
keywords: metal-organic frameworks; microscopic mechanism; molecular dynamics; proton conduction; quasi-elastic neutron scattering