Enhancing biphenylene sensitivity for BF3 detection via nitrogen doping: A DFT study
- Title
- Enhancing biphenylene sensitivity for BF3 detection via nitrogen doping: A DFT study
- Abstract
- The detection and monitoring of toxic gases are critical components of environmental protection. Boron trifluoride (BF3), in particular, poses a significant threat to both the environment and human health due to its destructive properties. To address this challenge, the development of highly reactive and sensitive sensors for detecting and trapping BF3 is essential. This study explores the potential of pristine biphenylene (BP), boron-doped BP (B-BP), and nitrogen-doped BP (N-BP) as gas sensors for BF3 detection using density functional theory (DFT) calculations at the M062X/6–31 g(d,p) level of theory. We found that nitrogen doping significantly enhances the reactivity of BP toward BF3 originating from strong chemisorption with an adsorption energy of −9.38 kcal/mol. This is accompanied by a notable 19.96 % change in the electronic energy gap, making N-BP an exceptionally sensitive material for gas detection. The results will be supported by natural bond orbital analysis, providing a detailed electronic analysis of the sensing capabilities of N-BP. Our results suggest that n-type doping can be an effective strategy to enhance both the reactivity and sensitivity of carbon-based monolayers for detecting boron trifluoride.
- Scientific Type
- غير معروف
- Journal volume
- Vol 1241-Article nu 114865
- Collaboration type
- مشترك
- Publish Date
- September 13, 2024
- Participated Universities (Publication)
-
Alnoor University
- Scopus status
- In Scopus
- Scopus index year
- 2 024
- Scopus quarter
- 2
- Scopus citation score
- 4.400000095
- Clarivate status
- Not In Clarivate
- Pub. Med. status
- Not In PubMed
- Author (Publication)
- صفاء محمد إبراهيم صالح
- Journal (Publication)
- Computational and Theoretical Chemistry
- Publisher (Publication)
-
Elsevier
- ISSN
- 2210-271X
- Country (Publication)
-
Netherlands
- Country type
- عالمية
- College (Publication)
-
College of Health and Medical Technologies
- Departement (Publication)
-
Department of Optics Techniques
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