Structural, mechanical, electronic and optical properties of N-decorated single-walled silicon carbide nanotube photocatalyst for hydrogen evolution via water splitting: a DFT study
ABSTRACTThis work investigates 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 wer...
| Үндсэн зохиолчид: | , , , , , , |
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| Формат: | Өгүүллэг |
| Хэл сонгох: | English |
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Taylor & Francis Group
2023-12-01
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| Цуврал: | Science and Technology of Advanced Materials |
| Нөхцлүүд: | |
| Онлайн хандалт: | https://www.tandfonline.com/doi/10.1080/14686996.2023.2271912 |
| _version_ | 1827585904879861760 |
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| author | Yahaya Saadu Itas Razif Razali Salisu Tata Mohammed Kolo Hamid Osman Abubakr M. Idris Mayeen Uddin Khandaker |
| author_facet | Yahaya Saadu Itas Razif Razali Salisu Tata Mohammed Kolo Hamid Osman Abubakr M. Idris Mayeen Uddin Khandaker |
| author_sort | Yahaya Saadu Itas |
| collection | DOAJ |
| description | ABSTRACTThis work investigates 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. |
| first_indexed | 2024-03-08T23:53:25Z |
| format | Article |
| id | doaj.art-1593d2e556bf4857a3f95e4c36c0e4f7 |
| institution | Directory Open Access Journal |
| issn | 1468-6996 1878-5514 |
| language | English |
| last_indexed | 2024-03-08T23:53:25Z |
| publishDate | 2023-12-01 |
| publisher | Taylor & Francis Group |
| record_format | Article |
| series | Science and Technology of Advanced Materials |
| spelling | doaj.art-1593d2e556bf4857a3f95e4c36c0e4f72023-12-13T09:35:32ZengTaylor & Francis GroupScience and Technology of Advanced Materials1468-69961878-55142023-12-0124110.1080/14686996.2023.2271912Structural, mechanical, electronic and optical properties of N-decorated single-walled silicon carbide nanotube photocatalyst for hydrogen evolution via water splitting: a DFT studyYahaya Saadu Itas0Razif Razali1Salisu Tata2Mohammed Kolo3Hamid Osman4Abubakr M. Idris5Mayeen Uddin Khandaker6Department of Physics, Bauchi State University Gadau, Bauchi, NigeriaDepartment of Physics Faculty of Science, Universiti Teknologi Malaysia, Johor, MalaysiaDepartment of Physics, Bauchi State University Gadau, Bauchi, NigeriaDepartment of Physics, Borno State University, Maiduguri, NigeriaDepartment of Radiological Sciences, College of Applied Medical Sciences, Taif University, Taif, Saudi ArabiaDepartment of Chemistry, College of Science, King Khalid University, Abha, Saudi ArabiaCentre for Applied Physics and Radiation Technologies, School of Engineering and Technology, Sunway University, Bandar Sunway, MalaysiaABSTRACTThis work investigates 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.https://www.tandfonline.com/doi/10.1080/14686996.2023.2271912Photocatalystsilicon carbide nanotubeswater splittinghydrogen energy |
| spellingShingle | 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 Photocatalyst silicon carbide nanotubes water splitting hydrogen energy |
| title | Structural, mechanical, electronic and optical properties of N-decorated single-walled silicon carbide nanotube photocatalyst for hydrogen evolution via water splitting: a DFT study |
| title_full | Structural, mechanical, electronic and optical properties of N-decorated single-walled silicon carbide nanotube photocatalyst for hydrogen evolution via water splitting: a DFT study |
| title_fullStr | Structural, mechanical, electronic and optical properties of N-decorated single-walled silicon carbide nanotube photocatalyst for hydrogen evolution via water splitting: a DFT study |
| title_full_unstemmed | Structural, mechanical, electronic and optical properties of N-decorated single-walled silicon carbide nanotube photocatalyst for hydrogen evolution via water splitting: a DFT study |
| title_short | Structural, mechanical, electronic and optical properties of N-decorated single-walled silicon carbide nanotube photocatalyst for hydrogen evolution via water splitting: a DFT study |
| title_sort | structural mechanical electronic and optical properties of n decorated single walled silicon carbide nanotube photocatalyst for hydrogen evolution via water splitting a dft study |
| topic | Photocatalyst silicon carbide nanotubes water splitting hydrogen energy |
| url | https://www.tandfonline.com/doi/10.1080/14686996.2023.2271912 |
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