Proton conduction in a hydrogen-bonded complex of copper(ii)-bipyridine glycoluril nitrate

Dalton Transactions : an International Journal of Inorganic Chemistry
Sakharam B TayadeBhalchandra Pujari

Abstract

Bipyridine glycoluril (BPG), a urea-fused bipyridine tecton, forms a square-pyramidal secondary building unit with copper(ii) which further self-assembles to give a porous hydrogen-bonded complex. This complex displays a high proton conductivity of 4.45 × 10-3S cm-1at 90 °C and 95% relative humidity (RH). Chains consisting of coordinated water, solvent water and nitrate anions embedded in the complex are responsible for high proton conduction. The proton conduction pathway was corroborated by ab initio electronic structure calculations with molecular dynamics (MD) simulations using the Nudged Elastic Band (NEB) method. The theoretical activation energy estimated to be 0.18 eV is in close agreement with the experimental value of 0.15 eV which evidences a Grotthuss proton hopping mechanism. We thus demonstrate that the hydrogen-bonded complex encapsulating appropriate counter ions, coordinated water and solvent water molecules exhibts superprotonic conductivity.

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Citations

Jan 24, 2019·Dalton Transactions : an International Journal of Inorganic Chemistry·Shuai-Liang YangQing-Lun Wang
Jun 25, 2019·Dalton Transactions : an International Journal of Inorganic Chemistry·Sakharam B TayadeAvinash S Kumbhar
Aug 6, 2019·Acta Crystallographica. Section C, Structural Chemistry·Sakharam B TayadeDebamitra Chakravarty
Nov 24, 2018·Nature Communications·Sujing WangChristian Serre

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