Investigation Ability of Single Walled Carbon Nanotubes to Detection Toxic Gases Utilizing DFT Calculations | ||||
| Egyptian Journal of Chemistry | ||||
| Article 9, Volume 65, Issue 6, June 2022, Page 89-98 PDF (550.47 K) | ||||
| Document Type: Original Article | ||||
| DOI: 10.21608/ejchem.2021.87777.4232 | ||||
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| Authors | ||||
Rajaa K. Mohammad1; Shaymaa Hussein Nowfal2; Mohammed A. Al-Seady   3; Hayder M. Abduljalild4
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| 1Department of Physics, College of Science, University of Karbala, Karbala, Iraq | ||||
| 2University of Warith Al-Anbiyaa, College of Engineering, Department of Biomedical Engineering, Karbala, Iraq. | ||||
| 3University of Babylon-Environmental Research and Studied Centre-Babylon-Iraq | ||||
| 44University of Babylon-Collage of Science-Physics Department-Babylon-Iraq. | ||||
| Abstract | ||||
| The interaction between poisonous gases and the surface of a single-walled carbon nanotube (SWCNT) is investigated using density function theory (DFT) in this work. Fluorine (F2), carbon monoxide (CO), and carbon dioxide (CO2) are the toxic gases used in this investigation (CO2). F2 and CO have strong reactivity with the surface of SWCNT, according to adsorption calculations. They are chemical interactions as well. Because of its physical adsorption, the CO2 gas molecule does not interact with the current system. The current nanosystem can detect F2 and CO gas molecules, according to the sensitivity calculation. Only chemical adsorption changed the UV-visible spectrum, and this was visible in F2 and CO interactions. The optical response result describes how to develop and use an optical sensor for CO gas molecule detection in an environmental situation. F2 and CO are acceptors, while CO2 is a donor, according to charge transfer calculations. | ||||
| Keywords | ||||
| DFT; Adsorption energy; Chemical adsorption; Carbon nanotubes; One-dimensional materials | ||||
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