Computational investigation of enhanced properties in functionalized carbon nanotube doped polyvinyl alcohol gel electrolyte systems
文献情報
Emine S. Karaman, Somenath Mitra, Joshua Young
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.
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Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.













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