Angewandte Chemie International Edition · 2016 · 187 citations · 39 references
Natural SciencesMaterials SciencePhysicsCondensed Matter PhysicsMaterials ChemistryMaterials PhysicsIon-conducting MaterialsMolecular DynamicsPorous MaterialsTransport In Porous MediaTransport Property SimulationWater TransportCharge Transport MechanismsConductivityElectronic ConductivityIon Transport In Porous MediaMetal-organic FrameworksProton ConductivityProton TransportTransport Phenomena In Porous Materials
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.
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