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Adsorption and dissociation of hydrogen peroxide on the defected carbon nanotubes

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Abstract

Density functional calculations have been performed on the structural and electronic properties of the pristine and Stone–Wales-defected (SW) carbon nanotubes (CNT) with and without the adsorption of a H2O2 molecule. H2O2 interacts with the pristine CNT weakly, releasing energy of about 2.9 kcal/mol, but it presents a bit higher reactivity toward the SW-defected CNT. However, the adsorption of the H2O2 molecule on the SW-CNT is still very weak because of its small adsorption energy, large binding distance, and small charge transfer. To enhance the reactivity, a Si–Si pair is doped at the center of a SW defect, forming a Si2-SW-CNT. In this case, a strong adsorption is found with a large E ad of 155.6 kcal/mol, and a short bond length in comparison with the SW-CNT. It also was shown that the H2O2 molecule could be reduced into the OH on the Si2-SW-CNT without significant change in the electronic properties of the tube.

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Authors and Affiliations

  1. Imam Khomeini International University, Qazvin, Iran

    Mohammad Hassan Omidi

  2. Department of Chemistry, College of Science, Central Tehran Branch, Islamic Azad University, Tehran, Iran

    Hamed Soleymanabadi

  3. Department of Physics, College of Science, Islamshahr Branch, Islamic Azad University, Islamshahr, Iran

    Zargham Bagheri

Authors
  1. Mohammad Hassan Omidi
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  2. Hamed Soleymanabadi
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  3. Zargham Bagheri
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Correspondence to Zargham Bagheri.

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Omidi, M.H., Soleymanabadi, H. & Bagheri, Z. Adsorption and dissociation of hydrogen peroxide on the defected carbon nanotubes. Struct Chem 26, 485–490 (2015). https://doi.org/10.1007/s11224-014-0513-4

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  • DOI: https://doi.org/10.1007/s11224-014-0513-4

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