Centre for Modeling and Simulation
Savitribai Phule Pune University All Models Are False, Some Are Useful

Technical Report CMS-TR-20190612


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
Download Journal
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://cms.unipune.ac.in/reports/.
Notes, Published Reference, Etc.
Contact bspujari@cms.unipune.ac.in
Supplementary Material


About | PeopleStudentsAlumni | Programmes | Contact
ResearchReports | Announcements | Apps@CMS



© 2004-19 Centre for Modeling and Simulation
Valid HTML 4.01!