Issue 37, 2021

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

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.

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

Article information

Article type
Paper
Submitted
30 Apr 2021
Accepted
13 Sep 2021
First published
13 Sep 2021

Phys. Chem. Chem. Phys., 2021,23, 21286-21294

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

E. S. Karaman, S. Mitra and J. Young, Phys. Chem. Chem. Phys., 2021, 23, 21286 DOI: 10.1039/D1CP01927A

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