Karaman Emine S, Mitra Somenath, Young Joshua
Department of Physics, New Jersey Institute of Technology, Newark, NJ 07102, USA.
Department of Chemistry and Environmental Science, New Jersey Institute of Technology, Newark, NJ 07102, USA.
Phys Chem Chem Phys. 2021 Sep 29;23(37):21286-21294. doi: 10.1039/d1cp01927a.
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 () of PVA, and 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.
最近，功能化碳纳米管（fCNTs）被证明可提高用于锌离子电池的基于聚乙烯醇（PVA）的凝胶电解质（GE）的机械强度、热稳定性和离子电导率。然而，关于性能增强的起源以及凝胶电解质各组分之间的相互作用仍存在疑问。在这项工作中，我们采用密度泛函理论计算来分析fCNT、PVA和锌离子之间的相互作用。研究了具有增加数量羧基（-COOH）官能团的碳纳米管以及具有不同长度的PVA链。我们发现，增加碳纳米管上-COOH的数量会增强PVA的吸附能（），并且随着单体数量的增加也会增加。然后，我们对fCNT-PVA络合物中锌离子的配位进行了建模。我们的结果表明，强fCNT-PVA相互作用有助于提高机械强度，而离子电导率的提高部分归因于弱锌吸附。
