Investigation of the potential of Apigenin and Kaempferol for toxic gas sensing: A theoretical perspective
Here, we investigate the chemical as well as the structural attributes of Apigenin and Kaempferol as viable gas sensors with high sensitiveness via density functional theory (DFT). The adhesion behavior of typical gas molecules was examined on Apigenin and Kaempferol by performing DFT calculations....
| Main Authors: | , , , , , , , , |
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| Format: | Article |
| Language: | English |
| Published: |
Elsevier
2023-12-01
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| Series: | Chemical Physics Impact |
| Subjects: | |
| Online Access: | http://www.sciencedirect.com/science/article/pii/S2667022423001512 |
| _version_ | 1827592860038332416 |
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| author | Abdelmajeed Adam Lagum Rashid Abdul Kareem Rashid Suhair Mohammad Husein Kamona Abrar Ryadh Kadhum Al-Majdi Nada Qasim Mohammed Bahira Abdulrazzaq Mohammed Hussein Abdullah Abbas Shelesh Krishna Saraswat |
| author_facet | Abdelmajeed Adam Lagum Rashid Abdul Kareem Rashid Suhair Mohammad Husein Kamona Abrar Ryadh Kadhum Al-Majdi Nada Qasim Mohammed Bahira Abdulrazzaq Mohammed Hussein Abdullah Abbas Shelesh Krishna Saraswat |
| author_sort | Abdelmajeed Adam Lagum |
| collection | DOAJ |
| description | Here, we investigate the chemical as well as the structural attributes of Apigenin and Kaempferol as viable gas sensors with high sensitiveness via density functional theory (DFT). The adhesion behavior of typical gas molecules was examined on Apigenin and Kaempferol by performing DFT calculations. These compounds can sense the physisorption of SO2, NO, and NO2 because of the considerable charge transport. The adhesion of NO2 in particular led to a considerable increase in the transport performance because of the considerable charge transport, which makes Apigenin and Kaempferol) promising candidates to selectively detect NO2 with high sensitiveness. The present study can provide insights into the potential use of natural products in order to sense gasses with high toxicity. |
| first_indexed | 2024-03-09T02:01:48Z |
| format | Article |
| id | doaj.art-7a848a65782b4e05ba61fd2bacf3b104 |
| institution | Directory Open Access Journal |
| issn | 2667-0224 |
| language | English |
| last_indexed | 2024-03-09T02:01:48Z |
| publishDate | 2023-12-01 |
| publisher | Elsevier |
| record_format | Article |
| series | Chemical Physics Impact |
| spelling | doaj.art-7a848a65782b4e05ba61fd2bacf3b1042023-12-08T04:46:35ZengElsevierChemical Physics Impact2667-02242023-12-017100312Investigation of the potential of Apigenin and Kaempferol for toxic gas sensing: A theoretical perspectiveAbdelmajeed Adam Lagum0Rashid Abdul Kareem Rashid1Suhair Mohammad Husein Kamona2Abrar Ryadh3Kadhum Al-Majdi4Nada Qasim Mohammed5Bahira Abdulrazzaq Mohammed6Hussein Abdullah Abbas7Shelesh Krishna Saraswat8Department of Civil Engineering, Faculty of Engineering, Isra University, P.O. Box 22, Amman 11622, JordanCollege of Engineering Oil, Al-Kitab University, IraqMedical Laboratory Techniques Department, Al-Manara College for Medical Sciences, Amarah, IraqMedical Laboratory Techniques Department, Al-Mustaqbal University, Babylon, Hillah 51001, IraqDepartment of Biomedical Engineering, Ashur University College, Baghdad, IraqDepartment of Medical Laboratories Technology, AL-Nisour University College, Baghdad IraqDepartment of Medical Engineering, Al-Hadi University College, Baghdad 10011, Iraq.College of Technical Engineering, National University of Science and Technology, Dhi Qar, IraqDepartment of Electronics and Communication Engineering, GlA University, Mathura-281406, India; Corresponding author.Here, we investigate the chemical as well as the structural attributes of Apigenin and Kaempferol as viable gas sensors with high sensitiveness via density functional theory (DFT). The adhesion behavior of typical gas molecules was examined on Apigenin and Kaempferol by performing DFT calculations. These compounds can sense the physisorption of SO2, NO, and NO2 because of the considerable charge transport. The adhesion of NO2 in particular led to a considerable increase in the transport performance because of the considerable charge transport, which makes Apigenin and Kaempferol) promising candidates to selectively detect NO2 with high sensitiveness. The present study can provide insights into the potential use of natural products in order to sense gasses with high toxicity.http://www.sciencedirect.com/science/article/pii/S2667022423001512ApigeninKaempferolDensity functional theoryPhysisorptionToxicity gasses |
| spellingShingle | Abdelmajeed Adam Lagum Rashid Abdul Kareem Rashid Suhair Mohammad Husein Kamona Abrar Ryadh Kadhum Al-Majdi Nada Qasim Mohammed Bahira Abdulrazzaq Mohammed Hussein Abdullah Abbas Shelesh Krishna Saraswat Investigation of the potential of Apigenin and Kaempferol for toxic gas sensing: A theoretical perspective Chemical Physics Impact Apigenin Kaempferol Density functional theory Physisorption Toxicity gasses |
| title | Investigation of the potential of Apigenin and Kaempferol for toxic gas sensing: A theoretical perspective |
| title_full | Investigation of the potential of Apigenin and Kaempferol for toxic gas sensing: A theoretical perspective |
| title_fullStr | Investigation of the potential of Apigenin and Kaempferol for toxic gas sensing: A theoretical perspective |
| title_full_unstemmed | Investigation of the potential of Apigenin and Kaempferol for toxic gas sensing: A theoretical perspective |
| title_short | Investigation of the potential of Apigenin and Kaempferol for toxic gas sensing: A theoretical perspective |
| title_sort | investigation of the potential of apigenin and kaempferol for toxic gas sensing a theoretical perspective |
| topic | Apigenin Kaempferol Density functional theory Physisorption Toxicity gasses |
| url | http://www.sciencedirect.com/science/article/pii/S2667022423001512 |
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