Journal
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
Volume 55, Issue 12, Pages 3919-3924Publisher
WILEY-V C H VERLAG GMBH
DOI: 10.1002/anie.201510855
Keywords
metal-organic frameworks; microscopic mechanism; molecular dynamics; proton conduction; quasi-elastic neutron scattering
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Funding
- National Science Foundation [DMR-1305101]
- U.S. Department of Energy, Office of Science [DE-FG02-13ER16387]
- European Community [608490]
- Institut Universitaire de France
- Direct For Mathematical & Physical Scien
- Division Of Materials Research [1305101] Funding Source: National Science Foundation
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The water stable UiO-66(Zr)-(CO2H)(2) MOF exhibits a superprotonic conductivity of 2.3x10(-3)Scm(-1) at 90 degrees 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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