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Technical Report CMS-TR-20170327


Title Proton conduction in a hydrogen-bonded complex of copper(II)-bipyridine glycoluril nitrate
Author/s Sakharam B. Tayade
Department of Chemistry, Savitribai Phule Pune University, Pune- 411007, India
Vishal M. Dhavale
Physical & Materials Chemistry Division, National Chemical Laboratory, Pune- 411007, India, Academy of Scientific and Innovative Research (AcSIR), Anusandhan Bhavan, 2 Rafi Marg, New Delhi- 110 001, India
Avinash S. Kumbhar
Department of Chemistry, Savitribai Phule Pune University, Pune- 411007, India
Sreekumar Kurungot
Physical & Materials Chemistry Division, National Chemical Laboratory, Pune- 411007, India, Academy of Scientific and Innovative Research (AcSIR), Anusandhan Bhavan, 2 Rafi Marg, New Delhi- 110 001, India
Peter Lönnecke
Faculty of Chemistry and Mineralogy, Department of Inorganic Chemistry, Universität Leipzig, Johannisallee 29, Leipzig, Germany
Evamarie Hey-Hawkin
Faculty of Chemistry and Mineralogy, Department of Inorganic Chemistry, Universität Leipzig, Johannisallee 29, Leipzig, Germany
Bhalchandra Pujari
Centre for Modeling and Simulation, University of Pune, Pune 411 007 India
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 × 10−3 S cm−1 at 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.
Keywords Proton conductivity, DFT, NEB, MD, Experiment
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Citing This Document Sakharam B. Tayade, Vishal M. Dhavale, Avinash S. Kumbhar, Sreekumar Kurungot, Peter Lönnecke, Evamarie Hey-Hawkin, and Bhalchandra Pujari , Proton conduction in a hydrogen-bonded complex of copper(II)-bipyridine glycoluril nitrate. Technical Report CMS-TR-20170327 of the Centre for Modeling and Simulation, Savitribai Phule Pune University, Pune 411007, India (2017); available at http://cms.unipune.ernet.in/reports/.
Notes, Published Reference, Etc.
Contact bspujari@cms.unipune.ac.in
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