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October 20, 2025Open Access

Effect of Tube Radius on the Adsorption of Chlorothalonil on Single-Walled Carbon and Boron Nitride Nanotube Surfaces: A Theoretical Study for Environmental Remediation

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Authors

FFFrancisco Gleidson de Sousa FerreiraCSCatarina SilvaSGS. Guerini

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Overview

Theoretical analysis reveals adsorption qualities of chlorothalonil on carbon and boron nitride nanotubes, suggesting method for environmental remediation.

Key Points

  • Adsorption energy for chlorothalonil improves with larger nanotube radius, highlighting structural advantages.
  • Single-walled carbon nanotubes and boron nitride nanotubes both physisorb chlorothalonil, but BNNTs are better for detection.
  • Density functional theory and molecular dynamics simulations confirmed stable chlorothalonil adsorption in aqueous solution.
  • The tube radius significantly influences electronic and energetic characteristics of chlorothalonil adsorption.

Cite This Study

Ferreira et al. (2025) studied this question.

synapsesocial.com/papers/68f5fcce8d54a28a75cf1ba2https://doi.org/10.48550/arxiv.2509.24195
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Also Consider

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