, Volume 11, Issue 2, pp 995–1000 | Cite as

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

  • Sakine Rezaie Kahkhaie
  • Halimeh RajabzadehEmail author
  • Meysam NajafiEmail author
  • Razieh Razavi
  • Milad Janghorban LaricheEmail author
Original Paper


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.


Catalyst Nanocage Mechanism Oxidation Methylene 


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


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© Springer Science+Business Media B.V., part of Springer Nature 2018

Authors and Affiliations

  1. 1.University of ZabolZabolIran
  2. 2.Department of Chemistry, Dezful BranchIslamic Azad UniversityDezfulIran
  3. 3.Medical Biology Research CentreKermanshah University of Medical SciencesKermanshahIran
  4. 4.Department of Chemistry, Faculty of ScienceUniversity of JiroftJiroftIran
  5. 5.Abadan School of Medical SciencesAbadanIran

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