| Savitribai Phule Pune University |
| Title | Copper (II)-coordination polymer based on a sulfonic-carboxylic ligand exhibits high water-facilitated proton conductivity. |
| Author/s |
S. B. Tayade
Department of Chemistry, Savitribai Phule Pune University, Pune 411007, India. R. lllathvalappil Physical and Materials Chemistry Division, National Chemical Laboratory, Pune 411008, India, Academy of Scientific and Innovative Research (AcSIR), Ghaziabad 201 002, India V. Lapalikar Department of Chemistry, Savitribai Phule Pune University, Pune 411007, India. D. Markad Department of Chemical Sciences, Indian Institute of Science Education and Research Mohali, Punjab 140306, India. S. Kurungot Physical and Materials Chemistry Division, National Chemical Laboratory, Pune 411008, India, Academy of Scientific and Innovative Research (AcSIR), Ghaziabad 201 002, India Bhalchandra Pujari Centre for Modeling and Simulation, Savitribai Phule Pune University, Pune 411 007 India Avinash S. Kumbhar Department of Chemistry, Savitribai Phule Pune University, Pune 411007 |
| Abstract | Proton conduction ability has been investigated in a new Cu(II) based coordination polymer (CP), {[Cu2(sba)2(bpg)2(H2O)3]·5H2O}n (1), synthesized using the combination of 4-sulfobenzoic acid (4-Hsba) and bipyridine-glycoluril (BPG) ligands. Single crystal X-ray structure determination revealed that 1 features 1D porous channels encapsulating a continuous array of water molecules. Proton conductivity measurements reveal a high conductivity value of 0.94 × 10−2 S cm−1 at 80 °C and 95% RH. The activation energy (Ea) of 0.64 eV demonstrates that the solvate water, coordinated water and hydrophilic groups in the channels promote the mobility of protons in the framework. Water sorption measurements exhibited hysterical behaviour with a high uptake value of 379.07 cm3 g−1. Time-dependent measurements revealed that the proton conductivity is retained even after 12 h of measurements. The proton conduction mechanism was validated by ab initio electronic structure calculations using the Nudged Elastic Band (NEB) method with molecular dynamics (MD) simulation studies. The theoretical activation energy is calculated to be 0.54 eV which is in accordance with the experimental value. |
| Keywords | Metalorganic framework, DFT, NEB |
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| Citing This Document | S. B. Tayade, R. lllathvalappil, V. Lapalikar, D. Markad, S. Kurungot, Bhalchandra Pujari, and Avinash S. Kumbhar , Copper (II)-coordination polymer based on a sulfonic-carboxylic ligand exhibits high water-facilitated proton conductivity.. Technical Report CMS-TR-20190612 of the Centre for Modeling and Simulation, Savitribai Phule Pune University, Pune 411007, India (2019); available at http://scms.unipune.ac.in/reports/. |
| Notes, Published Reference, Etc. | |
| Contact | bspujari@cms.unipune.ac.in |
| Supplementary Material |