SO2 sensing performance of silicon substitutional doped (8,0) carbon nanotube: A density functional theory study
This work explores the reactivity of sulfur dioxide (SO₂) when adsorbed onto silicon (Si) substitutional doped (8,0) carbon nanotube (Si-CNT) by examining the influence of Si doping on SO₂ adsorption behaviour. Silicon doping maintains the semiconducting nature of pristine carbon nanotubes, with a s...
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| Language: | English |
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Elsevier
2025-08-01
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| Series: | Talanta Open |
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| Online Access: | http://www.sciencedirect.com/science/article/pii/S2666831925000062 |
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| author | Poonam Parkar Ajay Chaudhari Mahadev Rangnath Sonawane Balasaheb Jijaba Nagare |
| author_facet | Poonam Parkar Ajay Chaudhari Mahadev Rangnath Sonawane Balasaheb Jijaba Nagare |
| author_sort | Poonam Parkar |
| collection | DOAJ |
| description | This work explores the reactivity of sulfur dioxide (SO₂) when adsorbed onto silicon (Si) substitutional doped (8,0) carbon nanotube (Si-CNT) by examining the influence of Si doping on SO₂ adsorption behaviour. Silicon doping maintains the semiconducting nature of pristine carbon nanotubes, with a slight reduction in the band gap from 0.61 eV to 0.54 eV. Moreover, the minimum energy path for SO₂ adsorption on Si-CNTs reveals a chemisorptive process, with an adsorption energy of -1.66 eV, signifying an exothermic reaction where the binding energy of the product exceeds that of the reactants. Molecular orbital analysis supports these findings, showing that the lowest unoccupied molecular orbital (LUMO) is localized on the Si-CNT, while the highest occupied molecular orbital (HOMO) is predominantly located on the SO₂ molecule. Fukui function calculations further show that silicon atom plays a pivotal role by donating electrons to both, the adjacent carbon atoms and the SO₂ molecule. This electron donation leads to a notable accumulation of negative charge on the SO₂ molecule, confirming charge transfer from the Si-CNTs to SO₂. This partial ionic character in the bonding enhances the sensitivity of p-type Si-CNTs to SO₂ molecule. |
| format | Article |
| id | doaj-art-3f99ccc0572648249c1caba8ff140e29 |
| institution | Kabale University |
| issn | 2666-8319 |
| language | English |
| publishDate | 2025-08-01 |
| publisher | Elsevier |
| record_format | Article |
| series | Talanta Open |
| spelling | doaj-art-3f99ccc0572648249c1caba8ff140e292025-01-19T06:26:48ZengElsevierTalanta Open2666-83192025-08-0111100403SO2 sensing performance of silicon substitutional doped (8,0) carbon nanotube: A density functional theory studyPoonam Parkar0Ajay Chaudhari1Mahadev Rangnath Sonawane2Balasaheb Jijaba Nagare3Department of Physics, The Institute of Science, Dr. Homi Bhabha State University, Mumbai 400032, IndiaDepartment of Physics, The Institute of Science, Dr. Homi Bhabha State University, Mumbai 400032, IndiaDepartment of Physics, The Institute of Science, Dr. Homi Bhabha State University, Mumbai 400032, India; Correspondening author.Department of Physics, University of Mumbai, Santacruz, Mumbai 400098, IndiaThis work explores the reactivity of sulfur dioxide (SO₂) when adsorbed onto silicon (Si) substitutional doped (8,0) carbon nanotube (Si-CNT) by examining the influence of Si doping on SO₂ adsorption behaviour. Silicon doping maintains the semiconducting nature of pristine carbon nanotubes, with a slight reduction in the band gap from 0.61 eV to 0.54 eV. Moreover, the minimum energy path for SO₂ adsorption on Si-CNTs reveals a chemisorptive process, with an adsorption energy of -1.66 eV, signifying an exothermic reaction where the binding energy of the product exceeds that of the reactants. Molecular orbital analysis supports these findings, showing that the lowest unoccupied molecular orbital (LUMO) is localized on the Si-CNT, while the highest occupied molecular orbital (HOMO) is predominantly located on the SO₂ molecule. Fukui function calculations further show that silicon atom plays a pivotal role by donating electrons to both, the adjacent carbon atoms and the SO₂ molecule. This electron donation leads to a notable accumulation of negative charge on the SO₂ molecule, confirming charge transfer from the Si-CNTs to SO₂. This partial ionic character in the bonding enhances the sensitivity of p-type Si-CNTs to SO₂ molecule.http://www.sciencedirect.com/science/article/pii/S2666831925000062CNTSi substitutional dopingSO2 adsorptionDFTFukai Function |
| spellingShingle | Poonam Parkar Ajay Chaudhari Mahadev Rangnath Sonawane Balasaheb Jijaba Nagare SO2 sensing performance of silicon substitutional doped (8,0) carbon nanotube: A density functional theory study Talanta Open CNT Si substitutional doping SO2 adsorption DFT Fukai Function |
| title | SO2 sensing performance of silicon substitutional doped (8,0) carbon nanotube: A density functional theory study |
| title_full | SO2 sensing performance of silicon substitutional doped (8,0) carbon nanotube: A density functional theory study |
| title_fullStr | SO2 sensing performance of silicon substitutional doped (8,0) carbon nanotube: A density functional theory study |
| title_full_unstemmed | SO2 sensing performance of silicon substitutional doped (8,0) carbon nanotube: A density functional theory study |
| title_short | SO2 sensing performance of silicon substitutional doped (8,0) carbon nanotube: A density functional theory study |
| title_sort | so2 sensing performance of silicon substitutional doped 8 0 carbon nanotube a density functional theory study |
| topic | CNT Si substitutional doping SO2 adsorption DFT Fukai Function |
| url | http://www.sciencedirect.com/science/article/pii/S2666831925000062 |
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