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DFT Studies on the Effects of C Vacancy on the CO2 Capture Mechanism of Silicon Carbide Nanotubes Photocatalyst (Si12C12-X; X = 1; 2)

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Abstract

In this work, we have investigated the capability of CO2 capture by single-walled, carbon-deficient silicon carbide nanotubes (Si12C12-X; X = 1; 2). All calculations of the properties of the investigated systems were performed using density functional theory with plane wave basis sets and pseudopotentials. Electronic interactions were determined using the generalized gradient approximation method in terms of the Perdew-Burke-and Ernzerhof exchange–correlation functional. The analysis of the photoabsorption properties of the investigated systems was based on structural, electronic and optical properties. Analysis of the structural properties revealed that as number of C vacancy increases, bond length decreases, which agrees well with previous literature. Regarding the CO2 overpotential value, both Si12C11:Vc1 and Si12C10:Vc2 showed band edges of -1.5 eV and -1.45 eV, respectively, which are more negative than the standard overpotential value (-1.4 eV) for CO2 reduction. Analysis of the optical absorption spectra revealed good photon absorption by Si12C11:Vc1 (4.16% defect) and Si12C10:Vc2 (8.33% defect) in the visible region accompanied by negligible electron–hole recombination, while pristine SWSiCNT showed absorption in the UV region accompanied by strong electron–hole recombination. This study found that Si12C11:Vc1 and Si12C10:Vc2 are well-suited for CO2 capture and storage, while underlining the CO2 capture capability of pristine SWSiCNT.

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Acknowledgements

This work was supported and funded by the Deanship of Scientific Research at Imam Mohammad Ibn Saud Islamic University (IMSIU) (grant number IMSIU-RP23019).

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Authors and Affiliations

  1. Department of Physics, Bauchi State University Gadau, PMB 65, Gadau, Bauchi, Nigeria

    Yahaya Saadu Itas & Salisu Tata

  2. Department of Physics Faculty of Science, Universiti Teknologi, Johor, Malaysia

    Razif Razali

  3. Department of Physics, Borno State University, Maiduguri, Nigeria

    Mohammed Kolo

  4. Department of Physics, Federal College of Education, Zaria, Nigeria

    Abdullahi Lawal

  5. Department of Physics, College of Sciences, Imam Mohammad Ibn Saud Islamic University (IMSIU), 11623, Riyadh, Saudi Arabia

    Sharif Abu Alrub & J. El Ghoul

  6. Laboratory of Physics of Materials and Nanomaterials Applied at Environment (LaPhyMNE), Faculty of Sciences, Gabes University, 6072, Gabes, Tunisia

    J. El Ghoul

  7. Centre for Applied Physics and Radiation Technologies, School of Engineering and Technology, Sunway University, 47500, Bandar Sunway, Selangor, Malaysia

    Mayeen Uddin Khandaker

  8. Faculty of Graduate Studies, Daffodil International University, Birulia, Savar, Dhaka, Daffodil Smart City, 1216, Bangladesh

    Mayeen Uddin Khandaker

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  1. Yahaya Saadu Itas
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Contributions

All authors have jointly read and reviewed the manuscript. Conceptual framework was developed by Yahaya Saadu Itas and Salisu  Tata; Materials were produced by Razif Razali and Mohammed Kolo while General review was done by Abdullahi Lawal.

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Correspondence to Yahaya Saadu Itas.

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Itas, Y.S., Razali, R., Tata, S. et al. DFT Studies on the Effects of C Vacancy on the CO2 Capture Mechanism of Silicon Carbide Nanotubes Photocatalyst (Si12C12-X; X = 1; 2). Silicon 16, 241–251 (2024). https://doi.org/10.1007/s12633-023-02672-4

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