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Investigation of SiO and FO Oxidation Mechanisms by Carbon and Boron Nitride as Acceptable Nano-catalysts

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Abstract

The oxidation of SiO and FO by LH, ER, NER and TER mechanisms on metal doped nanotubes is investigated in order to find the catalytic abilities of metal doped nanotubes. The SiO and FO molecules are joined on metal doped nanotube-O2* and metal doped nanotube-O* and calculated barrier energies are lower than metal based catalysts. Results shown that Fe and V doped BNNT have higher potential than metal doped CNT to adsorb the O2, SiO2 and FO2. The metal doped nanotube-OSiOO* and metal doped nanotube-OFOO* intermediates in ER are permanent than corresponding intermediate. Result shown that in NER mechanism the OOSiSiOO* and OOFFOO* formation is rate limiting step and the creation of surface-OSiOOSiO* and surface-OFOOFO* is the rate-limiting steps of TER mechanisms. The metal doped nanotubes (V-BNNT, V-CNT, Fe-BNNT and Fe-CNT) can catalyze the processes of SiO and FO oxidation by LH, ER, NER and TER mechanisms.

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Acknowledgements

We thank our university for computational help.

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Authors and Affiliations

  1. Anesthesia Techniques Department, Al-Mustaqbal University College, Babylon, Iraq

    Ahmed B. Mahdi

  2. Medical Lab. Techniques Department, College of Medical Technology, Al-Farahidi University, Baghdad, Iraq

    Rathab Abbass

  3. Al-Manara College for Medical Sciences, Maysan, Iraq

    Gufran Abd

  4. Medical Physics Department, Hilla University College, Babylon, Iraq

    Ashraq Mohammed Kadim

  5. The University of Mashreq, Baghdad, Iraq

    Munthir Mohammed Radhy AL Kubaisy

  6. Al-Nisour University College, Baghdad, Iraq

    Samar Emad Izzat

  7. Department of Physics, XinYang College, Xinyang, China

    Jinlian Qiao

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  1. Ahmed B. Mahdi
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  2. Rathab Abbass
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  3. Gufran Abd
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  4. Ashraq Mohammed Kadim
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  5. Munthir Mohammed Radhy AL Kubaisy
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  7. Jinlian Qiao
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Contributions

Ahmed B. Mahdi (Funding acquisition, Investigation, Methodology), Rathab Abbass (Project administration, Resources, Software), Gufran Abd (Supervision, Validation, Visualization), Ashraq Mohammed Kadim (Conceptualization, Data curation, Formal analysis), Munthir Mohammed Radhy AL Kubaisy (Validation, Formal analysis, Methodology), Samar Emad Izzat (Funding acquisition, Methodology, Data curation), Qiao (Conceptualization, Data curation, Formal analysis).

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Correspondence to Jinlian Qiao.

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All procedures performed in studies involving human participants are in accordance with the ethical standards of the institutional and/or national research committee and with the 1964 Helsinki declaration and its later amendments or comparable ethical standards.

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Supplementary Information

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In this paper, the structures of complexes of FO, SiO, O2, FO2and SiO2 with Fe-CNT, V-CNT, Fe-BNT and V-BNNT are presented in Figures 1S and 2S. The oxidation pathways and structures of studied complexes for SiO and FO oxidation are presented in Figures 3S and 4S. The calculated energies of complexes for SiO and FO oxidation on nanotube surfaces are presented in Table 1S.

Supplementary file1 (DOCX 1003 KB)

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Mahdi, A.B., Abbass, R., Abd, G. et al. Investigation of SiO and FO Oxidation Mechanisms by Carbon and Boron Nitride as Acceptable Nano-catalysts. Silicon 15, 3485–3495 (2023). https://doi.org/10.1007/s12633-022-02271-9

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  • DOI: https://doi.org/10.1007/s12633-022-02271-9

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