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Proton Transport in a Highly Conductive Porous Zirconium‐Based Metal–Organic Framework: Molecular Insight
Author(s) -
Borges Daiane Damasceno,
DevautourVinot Sabine,
Jobic Hervé,
Ollivier Jacques,
Nouar Farid,
Semino Rocio,
Devic Thomas,
Serre Christian,
Paesani Francesco,
Maurin Guillaume
Publication year - 2016
Publication title -
angewandte chemie
Language(s) - English
Resource type - Journals
eISSN - 1521-3757
pISSN - 0044-8249
DOI - 10.1002/ange.201510855
Subject(s) - proton , molecular dynamics , zirconium , metal organic framework , conductivity , octahedron , chemical physics , molecule , proton transport , thermal conduction , materials science , metal , neutron scattering , electrical conductor , porosity , chemistry , crystallography , neutron , inorganic chemistry , computational chemistry , crystal structure , adsorption , organic chemistry , composite material , physics , quantum mechanics
The water stable UiO‐66(Zr)‐(CO 2 H) 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.