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Adsorption and decomposition of formaldehyde on the B12N12 nanostructure: a density functional theory study

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Abstract

Minnesota functionals computations DFT/M06-2X is carried out to study the adsorption and breakdown of formaldehyde (H2CO) on the top of a boron nitride nanostructure, B12N12, BNn. Two chemical and physical adsorption types and two reaction routes are recognized. The electrical properties of the nanostructure can be changed when the adsorption of H2CO occurs on the top of BNn. The routes of H2CO dissociation via breaking of the C–O and C–H bonds are investigated. For the H2CO dissociation on the top of B12N12, the rate determining step follows the reaction CH2O → CHO + H. The computations suggest that the C–H bond cleavage is the most desirable route on the top of BNn.

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Acknowledgements

We gratefully acknowledged from Payame Noor University for financial support of this research work.

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Authors and Affiliations

  1. Department of Chemistry, Payame Noor University, Tehran, Iran

    Esmail Vessally, Elaheh Ahmadi & Sima alibabaei

  2. Department of Chemistry, Faculty of Sciences, University of Maragheh, Maragheh, Iran

    Mehdi D. Esrafili

  3. Department of Engineering Science, College of Engineering, University of Tehran, P.O. Box 11365-4563, Tehran, Iran

    Akram Hosseinian

Authors
  1. Esmail Vessally
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  2. Elaheh Ahmadi
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  3. Sima alibabaei
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  4. Mehdi D. Esrafili
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  5. Akram Hosseinian
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Correspondence to Esmail Vessally.

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Vessally, E., Ahmadi, E., alibabaei, S. et al. Adsorption and decomposition of formaldehyde on the B12N12 nanostructure: a density functional theory study. Monatsh Chem 148, 1727–1731 (2017). https://doi.org/10.1007/s00706-017-2003-z

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  • DOI: https://doi.org/10.1007/s00706-017-2003-z

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