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Oxidation of Methylene via Sn-adsorbed Boron Nitride Nanocage (B30N30): DFT Investigation

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Abstract

In this study, by using of density functional theory calculations, the oxidation of methylene on surface of Tin-doped boron nitride nanocage via Langmuir Hinshelwood and Eley Rideal mechanisms was investigated. Results show that in Tin-doped boron nitride nanocage, there are three strong covalent bonds between Tin atom and bordering nitrogen atoms. Calculated data reveal that adsorption of oxygen molecule on surface of Tin-doped boron nitride nanocage increased the activity and strength of boron nitride nanocage. Results show that computed energy barrier for the first reaction oxidation of methylene on surface of boron nitride nanocage via Langmuir Hinshelwood mechanism was lower than Eley Rideal mechanism. In according to obtained thermodynamic data, it can be concluded the boron nitride nanocage was high potential catalyst for oxidation of methylene.

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Acknowledgments

The authors would like to thank all chemistry teachers for scientific supports.

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Authors and Affiliations

  1. University of Zabol, Zabol, Iran

    Sakine Rezaie Kahkhaie

  2. Department of Chemistry, Dezful Branch, Islamic Azad University, Dezful, Iran

    Halimeh Rajabzadeh

  3. Medical Biology Research Centre, Kermanshah University of Medical Sciences, Kermanshah, 67149-67346, Iran

    Meysam Najafi

  4. Department of Chemistry, Faculty of Science, University of Jiroft, Jiroft, Iran

    Razieh Razavi

  5. Abadan School of Medical Sciences, Abadan, Iran

    Milad Janghorban Lariche

Authors
  1. Sakine Rezaie Kahkhaie
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  2. Halimeh Rajabzadeh
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  3. Meysam Najafi
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  4. Razieh Razavi
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  5. Milad Janghorban Lariche
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Corresponding authors

Correspondence to Halimeh Rajabzadeh, Meysam Najafi or Milad Janghorban Lariche.

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Kahkhaie, S.R., Rajabzadeh, H., Najafi, M. et al. Oxidation of Methylene via Sn-adsorbed Boron Nitride Nanocage (B30N30): DFT Investigation. Silicon 11, 995–1000 (2019). https://doi.org/10.1007/s12633-018-9913-1

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  • DOI: https://doi.org/10.1007/s12633-018-9913-1

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