Strong toxic gas detection on penta-BCP monolayers: Insights from DFT calculations
Rapid and accurate detection of toxic gases remains important for industrial safety and environmental well-being. This study examines the potential of penta-BCP monolayer as a high-performance toxic gas sensor utilizing the robust framework of density functional theory (DFT). Penta-BCP exhibits stro...
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| Format: | Article |
| 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/S2666831925000153 |
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| author | Thanasee Thanasarnsurapong Suchanuch Sringamprom Pakpoom Reunchan Weekit Sirisaksoontorn Sirichok Jungthawan Piyanooch Nedkun Jariyanee Prasongkit Adisak Boonchun |
| author_facet | Thanasee Thanasarnsurapong Suchanuch Sringamprom Pakpoom Reunchan Weekit Sirisaksoontorn Sirichok Jungthawan Piyanooch Nedkun Jariyanee Prasongkit Adisak Boonchun |
| author_sort | Thanasee Thanasarnsurapong |
| collection | DOAJ |
| description | Rapid and accurate detection of toxic gases remains important for industrial safety and environmental well-being. This study examines the potential of penta-BCP monolayer as a high-performance toxic gas sensor utilizing the robust framework of density functional theory (DFT). Penta-BCP exhibits strong and selective interactions with specific toxic gas molecules, including CO, NO, and NO2. This results in the remarkable ability to readily capture these harmful gases while demonstrating minimal interaction with non-toxic counterparts such as H2, N2, CO2, and CH4, underlining its exceptional selectivity. Furthermore, penta-BCP has a significantly shorter recovery time for NO and NO2 gases compared to penta-BCN, which has a similar structure. These findings collectively position penta-BCP as a frontrunner for the next generation of toxic gas sensors, paving the way for enhanced environmental monitoring and improved public health protection. |
| format | Article |
| id | doaj-art-9fd8d117106746bc8e238a573ead5db6 |
| institution | Kabale University |
| issn | 2666-8319 |
| language | English |
| publishDate | 2025-08-01 |
| publisher | Elsevier |
| record_format | Article |
| series | Talanta Open |
| spelling | doaj-art-9fd8d117106746bc8e238a573ead5db62025-01-27T04:22:27ZengElsevierTalanta Open2666-83192025-08-0111100412Strong toxic gas detection on penta-BCP monolayers: Insights from DFT calculationsThanasee Thanasarnsurapong0Suchanuch Sringamprom1Pakpoom Reunchan2Weekit Sirisaksoontorn3Sirichok Jungthawan4Piyanooch Nedkun5Jariyanee Prasongkit6Adisak Boonchun7Department of Physics, Faculty of Science, Kasetsart University, Chatuchak, Bangkok 10900, ThailandDepartment of Physics, Faculty of Science, Kasetsart University, Chatuchak, Bangkok 10900, ThailandDepartment of Physics, Faculty of Science, Kasetsart University, Chatuchak, Bangkok 10900, ThailandDepartment of Chemistry, Faculty of Science, Kasetsart University, Chatuchak, Bangkok 10900, ThailandCenter of Excellence in Advanced Functional Materials, Suranaree University of Technology, Nakhon Ratchasima 30000, ThailandDepartment of General Science, Kasetsart University Chalermphrakiat Sakon Nakhon Province Campus, Sakon Nakhon, 47000, ThailandDivision of Physics, Faculty of Science, Nakhon Phanom University, Nakhon Phanom 48000, Thailand; Corresponding authors.Department of Physics, Faculty of Science, Kasetsart University, Chatuchak, Bangkok 10900, Thailand; Corresponding authors.Rapid and accurate detection of toxic gases remains important for industrial safety and environmental well-being. This study examines the potential of penta-BCP monolayer as a high-performance toxic gas sensor utilizing the robust framework of density functional theory (DFT). Penta-BCP exhibits strong and selective interactions with specific toxic gas molecules, including CO, NO, and NO2. This results in the remarkable ability to readily capture these harmful gases while demonstrating minimal interaction with non-toxic counterparts such as H2, N2, CO2, and CH4, underlining its exceptional selectivity. Furthermore, penta-BCP has a significantly shorter recovery time for NO and NO2 gases compared to penta-BCN, which has a similar structure. These findings collectively position penta-BCP as a frontrunner for the next generation of toxic gas sensors, paving the way for enhanced environmental monitoring and improved public health protection.http://www.sciencedirect.com/science/article/pii/S2666831925000153Gas sensorDFT2D materials |
| spellingShingle | Thanasee Thanasarnsurapong Suchanuch Sringamprom Pakpoom Reunchan Weekit Sirisaksoontorn Sirichok Jungthawan Piyanooch Nedkun Jariyanee Prasongkit Adisak Boonchun Strong toxic gas detection on penta-BCP monolayers: Insights from DFT calculations Talanta Open Gas sensor DFT 2D materials |
| title | Strong toxic gas detection on penta-BCP monolayers: Insights from DFT calculations |
| title_full | Strong toxic gas detection on penta-BCP monolayers: Insights from DFT calculations |
| title_fullStr | Strong toxic gas detection on penta-BCP monolayers: Insights from DFT calculations |
| title_full_unstemmed | Strong toxic gas detection on penta-BCP monolayers: Insights from DFT calculations |
| title_short | Strong toxic gas detection on penta-BCP monolayers: Insights from DFT calculations |
| title_sort | strong toxic gas detection on penta bcp monolayers insights from dft calculations |
| topic | Gas sensor DFT 2D materials |
| url | http://www.sciencedirect.com/science/article/pii/S2666831925000153 |
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