Superionic conduction in a zirconium-formate molecular solid

Superionic conduction in a zirconium-formate molecular solid

The zirconium-formate molecular solid containing KCl ion pairs (ZF-3) exhibits optimum humidity-sensitive performance in terms of ionic conductivity. Molecular dynamics simulations show that the water-assisted conductivity behavior of ZF-3 results from the fast reorganization of water combined with...

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Veröffentlicht in:Journal of materials chemistry. A, Materials for energy and sustainability Materials for energy and sustainability, 2020-01, Vol.8 (35), p.17951-17955
Hauptverfasser: Wahiduzzaman, Mohammad, Nandi, Shyamapada, Yadav, Vibhav, Taksande, Kiran, Maurin, Guillaume, Chun, Hyungphil, Devautour-Vinot, Sabine
Format: Artikel
Sprache:eng
Schlagworte:
Chemical Sciences
Computer applications
Computer simulation
Conduction
Conductivity
Ion currents
Ion pairs
Molecular dynamics
Potassium chloride
Translational motion
Zirconium
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Zusammenfassung:The zirconium-formate molecular solid containing KCl ion pairs (ZF-3) exhibits optimum humidity-sensitive performance in terms of ionic conductivity. Molecular dynamics simulations show that the water-assisted conductivity behavior of ZF-3 results from the fast reorganization of water combined with the translational motion of Cl − , while K + ions remain around their mean positions. The zirconium-formate molecular solid containing KCl ion pairs (ZF-3) exhibits optimum humidity-sensitive performance in terms of ionic conductivity.
ISSN:2050-7488
2050-7496
DOI:10.1039/d0ta05424k