論文 Structural, mechanical, electronic and optical properties of N-decorated single-walled silicon carbide nanotube photocatalyst for hydrogen evolution via water splitting: a DFT study

Yahaya Saadu Itas (Department of Physics, Bauchi State University Gadau) ; Razif Razali (Department of Physics Faculty of Science, Universiti Teknologi Malaysia) ; Salisu Tata (Department of Physics, Bauchi State University Gadau, Bauchi) ; Mohammed Kolo (Department of Physics, Borno State University) ; Hamid Osman (College of Applied Medical Sciences, Taif University) ; Abubakr M. Idris ORCID (College of Science, King Khalid University) ; Mayeen Uddin Khandaker ORCID (Centre for Applied Physics and Radiation Technologies, Sunway University)

Structural mechanical electronic and optical properties of N-decorated single-walled silicon carbide nanotube photocatalyst for hydrogen evolution v.pdf
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Yahaya Saadu Itas, Razif Razali, Salisu Tata, Mohammed Kolo, Hamid Osman, Abubakr M. Idris, Mayeen Uddin Khandaker. Structural, mechanical, electronic and optical properties of N-decorated single-walled silicon carbide nanotube photocatalyst for hydrogen evolution via water splitting: a DFT study. Science and Technology of Advanced Materials. 2023, 24 (), 2271912. https://doi.org/10.1080/14686996.2023.2271912

説明:

(abstract)

This work investigated the fundamental photocatalytic properties of nitrogen-doped single-walled silicon carbide nanotubes (N-doped SWSiCNTs) for hydrogen evolution for the first time. Investigations of the structural, mechanical, electronic, and optical properties of the studied systems were carried out using popular density functional theory implemented in quantum ESPRESSO and Yambo codes. Analysis of the structural properties revealed high mechanical stability with the 3.6% and 7.4% N-doped SWSiCNT. The calculated band gap of the N-doped SWSiCNT with 3.6% demonstrated a value of 2.56 eV which is within the photocatalytic range of 2.3 eV – 2.8 eV. The hydrogen evolution reaction (HER) and oxygen evolution reaction (OER) potentials of the 3.6% N-doped SWSiCNT also showed good agreement with previous theoretical data. The studied material showed the best photocatalytic performance in both parallel and perpendicular directions by absorbing photons in the visible region. Therefore, the observed structural, mechanical, electronic and optical behaviors demonstrated by the 3.6% N-doped SWSiCNT exposed it as a better photocatalyst for hydrogen production under visible light.

権利情報:

キーワード: Photocatalyst, silicon carbide nanotubes, water splitting, hydrogen energy

刊行年月日: 2023-12-31

出版者: Taylor & Francis

掲載誌:

  • Science and Technology of Advanced Materials (ISSN: 14686996) vol. 24 2271912

研究助成金:

原稿種別: 著者最終稿 (Accepted manuscript)

MDR DOI: https://doi.org/10.48505/nims.4317

公開URL: https://doi.org/10.1080/14686996.2023.2271912

関連資料:

その他の識別子:

連絡先: Mayeen Uddin Khandaker (Centre for Applied Physics and Radiation Technologies, Sunway University) mayeenk@sunway.edu.my

更新時刻: 2025-07-16 16:16:21 +0900

MDRでの公開時刻: 2023-11-13 14:41:30 +0900

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