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<p>This study systematically investigates the adsorption behavior of sodium atoms on zigzag (7,0) and armchair (7,7) carbon nanotubes (CNTs) using first-principles calculations, focusing on their effects on the electronic structure and optical properties. Three adsorption configurations—inner, outer, and double-sided—were analyzed to clarify the mechanisms of charge transfer and orbital hybridization. The results indicate that internal adsorption in zigzag (7,0) CNTs (−9.43&#xa0;eV) and external adsorption in armchair (7,7) CNTs (−8.16&#xa0;eV) achieve a favorable balance between adsorption stability and desorption reversibility, with adsorption energies and diffusion barriers that are more consistent with practical requirements. Optical analyses show typical Drude-type conductive behavior and pronounced polarization in both systems, with the double-sided structure displaying the strongest dielectric and optical conductivity responses. These findings provide valuable theoretical guidance for the design and optimization of carbon-based sodium-ion battery electrodes.</p>

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First-Principles Study on the Chemisorption of Sodium Ions on the Surface of Carbon Nanotubes

  • 期刊论文

  • 发表日期：

    2026年2月21日

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  • Jianbo Yin,
  • Wenjing Zhang,
  • Zuliyaer Wubuli,
  • Zixiang Sun

摘要

This study systematically investigates the adsorption behavior of sodium atoms on zigzag (7,0) and armchair (7,7) carbon nanotubes (CNTs) using first-principles calculations, focusing on their effects on the electronic structure and optical properties. Three adsorption configurations—inner, outer, and double-sided—were analyzed to clarify the mechanisms of charge transfer and orbital hybridization. The results indicate that internal adsorption in zigzag (7,0) CNTs (−9.43 eV) and external adsorption in armchair (7,7) CNTs (−8.16 eV) achieve a favorable balance between adsorption stability and desorption reversibility, with adsorption energies and diffusion barriers that are more consistent with practical requirements. Optical analyses show typical Drude-type conductive behavior and pronounced polarization in both systems, with the double-sided structure displaying the strongest dielectric and optical conductivity responses. These findings provide valuable theoretical guidance for the design and optimization of carbon-based sodium-ion battery electrodes.