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

Document Type

Article

Publication Date

10-7-2021

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.

Identifier

85116558300 (Scopus)

Publication Title

Physical Chemistry Chemical Physics

External Full Text Location

https://doi.org/10.1039/d1cp01927a

ISSN

14639076

First Page

21286

Last Page

21294

Issue

37

Volume

23

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