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A DFT investigation of performance of metal-doped nanotubes as acceptable catalysts to SiO oxidation

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Abstract

The Fe-doped nanotubes can be considered as novel catalysts to SiO oxidation. The information of SiO oxidation on nano-catalysts is not clear. In this study, the SiO oxidation on Fe-carbon nanotube (CNT) and Fe-boron nitride nanotube (BNNT) is examined through Langmuir-Hinshelwood (LH) and Eley-Rideal (ER) paths. The SiO joins in the Fe atom of Fe-surface-\(\hbox {O}_{\mathrm {2}}\)* and Fe-surface-O* to create important structures with minor barrier energy. Cis-Fe-surface-OSiOO* in the ER is more stable than structures in LH pathway. In the LH and ER mechanisms the one and two \(\hbox {SiO}_{\mathrm {2}}\) are released at normal temperature, respectively. The abilities of Fe-CNT and Fe-BNNT to oxidation of SiO is investigated, and Fe-CNT and Fe-BNNT as novel metal-doped catalysts are proposed.

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Authors and Affiliations

  1. School of Information Science and Technology, Yunnan Normal University, Kunming, 650500, China

    Wei Gao

  2. School of Engineering, Honghe University, Mengzi, 661199, China

    Li Yan & Yingfang Li

  3. Medical Biology Research Center, Health Technology Institute, Kermanshah University of Medical Sciences, Kermanshah, Iran

    Meysam Najafi

Authors
  1. Wei Gao
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  2. Li Yan
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  3. Yingfang Li
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  4. Meysam Najafi
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Correspondence to Meysam Najafi.

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Gao, W., Yan, L., Li, Y. et al. A DFT investigation of performance of metal-doped nanotubes as acceptable catalysts to SiO oxidation. Bull Mater Sci 43, 127 (2020). https://doi.org/10.1007/s12034-020-02099-2

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  • DOI: https://doi.org/10.1007/s12034-020-02099-2

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