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Examination of Potential of C60, Si60, CNT(9, 0) and SiNT(9, 0) as Catalysts for N2O Reduction

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Abstract

In this study, the possible reactions of N2O reduction on Ti-C60, Ti-Si60, Ti-CNT(9, 0) and Ti-SiNT(9, 0) are investigated by DFT model, M06-2X and PW91 functional. The ∆Eadsorption of N2O via O atom on Ti-C60, Ti-Si60, Ti-CNT(9, 0) and Ti-SiNT(9, 0) are -2.72, -2.78, -2.88 and -2.95 eV. The CO2 and ethylene oxide are easily desorbed from catalysts surfaces. The ∆Eformation of Ti-C60, Ti-Si60, Ti-CNT(9, 0) and Ti-SiNT(9, 0) are -4.01, -4.14, -4.28 and -4.40 eV. The Ti-doped nanotubes and nanocages for N2O reduction have lower Eactivation values than metal catalysts. The ∆Greaction of Ti–O* + CO → Ti* + CO2 on Ti-C60, Ti-Si60, Ti-CNT(9, 0) and Ti-SiNT(9, 0) are -0.27, -0.27, 0.28 and -0.29 eV. The CO is adsorbed on *O-Ti-C60, *O-Ti-Si60, *O-Ti-CNT(9, 0) and *O-Ti-SiNT(9, 0) to eliminate the nano-Ti–O*. Finally, the Ti-CNT(9, 0) and Ti-SiNT(9, 0) are proposed as effective catalysts for N2O reduction with higher abilities than metal catalysts.

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Data Availability

No datasets were generated or analysed during the current study.

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Acknowledgements

The authors would Thank the Researchers Supporting Project number (RSPD2024R993), King Saud University, Riyadh, Saudi Arabia.

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Authors and Affiliations

  1. College of Science, King Saud University, P.O. Box-2455, 11451, Riyadh, Saudi Arabia

    Khalid Mujasam Batoo

  2. Department of Radiology & Sonar, Al-Manara College for Medical Sciences, Maysan, Iraq

    Ahmed Jafer

  3. Department of Anesthesia Techniques, Al-Hadi University College, Baghdad, 10011, Iraq

    Salima Baqir Khayoun Alsaadi

  4. Department of Optics, College of Health & Medical Technology, Sawa University, Samawah, Almuthana, Iraq

    Safaa Mustafa Hameed

  5. Department of Physics and Astronomy, College of Science, King Saud University, P.O. Box 2455, 11451, Riyadh, Saudi Arabia

    Ahmed Ahmed Ibrahim

  6. Department of Engineering & Physics, Southern Arkansas University, Magnolia, AR, 71753, USA

    Bouchaib Zazoum

  7. Department of Medical Engineering, AL-Nisour University College, Baghdad, Iraq

    Alaa A. Omran

  8. College of Dentistry, Al-Ayen University, Nasiriyah, Thi-Qar, Iraq

    Montather F. Ramadan

  9. College of Pharmacy, National University of Science and Technology, Nasiriyah, Dhi Qar, Iraq

    Manal Morad Karim

  10. College of Technical Engineering, the Islamic University, Najaf, Iraq

    Ahmed Elawady

  11. College of Technical Engineering, the Islamic University of Al Diwaniyah, Al Diwaniyah, Iraq

    Ahmed Elawady

  12. College of Technical Engineering, the Islamic University of Babylon, Hillah, Iraq

    Ahmed Elawady

Authors
  1. Khalid Mujasam Batoo
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  2. Ahmed Jafer
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  9. Manal Morad Karim
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Contributions

Khalid Mujasam Batoo: Conceptualization, Methodology, Software, Ahmed Jafer: Formal analysis, Investigation Resources, Salima Baqir Khayoun Alsaadi: Software, Validation, Writing—Original Draft, Ahmed Elawady: Writing—Original Draft, Writing—Review & Editing, Manal Morad Karim: Validation, Formal analysis, Investigation Resources, Safaa Mustafa Hameed: Writing—Review & Editing, Visualization. Data Curation, Ahmed Ahmed Ibrahim: Validation, Formal analysis, Investigation Resources, Bouchaib Zazoum: Validation, Validation, Formal analysis, Alaa A. Omran: Conceptualization, Methodology, Software, Visualization, Montather F. Ramadan: Formal analysis, Investigation Resources, Validation, Formal analysis.

Corresponding author

Correspondence to Ahmed Elawady.

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Batoo, K.M., Jafer, A., Alsaadi, S.B.K. et al. Examination of Potential of C60, Si60, CNT(9, 0) and SiNT(9, 0) as Catalysts for N2O Reduction. Silicon 16, 2541–2546 (2024). https://doi.org/10.1007/s12633-024-02867-3

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  • DOI: https://doi.org/10.1007/s12633-024-02867-3

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