Computational investigation of enhanced properties in functionalized carbon nanotube doped polyvinyl alcohol gel electrolyte systems

Emine S. Karaman, Somenath Mitra, Joshua Young

Research output: Contribution to journalArticlepeer-review

Abstract

Recently, functionalized carbon nanotubes (fCNTs) were shown to increase the mechanical strength, thermal stability, and ionic conductivity in polyvinyl alcohol (PVA) based gel electrolytes (GE) for Zn ion batteries. However, questions remain about the origin of the property enhancement and the interactions between components of GEs. In this work, we employ density functional theory calculations to analyze the interactions between fCNT, PVA, and Zn ions. CNTs with increasing numbers of carboxyl (-COOH) functional groups and PVA chains with varying lengths were studied. We found that increasing the number of -COOH on the CNTs enhanced the adsorption energies (Eads) of PVA, and Eads also increased as the number of monomers increased. We then modelled the coordination of a Zn ion in fCNT-PVA complexes. Our results suggest that strong fCNT-PVA interactions contribute to the enhanced mechanical strength, while the enhanced ionic conductivity is partly owing to weak Zn adsorption.

Original languageEnglish (US)
Pages (from-to)21286-21294
Number of pages9
JournalPhysical Chemistry Chemical Physics
Volume23
Issue number37
DOIs
StatePublished - Oct 7 2021

All Science Journal Classification (ASJC) codes

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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