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Journals / Turkish Computational and Theoretical Chemistry / 2021 / Volume: 5 Issue: 2

Methyl-mercaptane adsorption and sensing on Fe-/Co-graphene structures: A DFT study

Numan Yuksel(BURSA TECHNICAL UNIVERSITY)0000-0003-1268-5775
Ahmet Kose(BURSA TECHNICAL UNIVERSITY)0000-0001-6611-4930
Mehmet Ferdi Fellah(BURSA TEKNİK ÜNİVERSİTESİ)0000-0001-6314-3365
Pages
—
Publication Date
2021-12-15
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AI Summary & Key Takeaways

AI Insight
⚡ TL;DR(Too Long; Didn't Read)

The electronic sensor and the Φ-type sensor properties were also investigated and it was determined that Fe-graphene structure could be only used as an electronic sensor for methyl-mercaptan molecule at room temperature.

📌 3 Key Takeaways

🎯
Objective & Hypothesis:In this research, the adsorption and detection abilities of Fe and Co doped graphene structures for methyl-mercaptan molecule were investigated by Density Functional Theory (DFT) method.
📊
Key Findings & Data:B3LYP hybrid functional and LANL2DZ/6-31G(d,p) basis sets were used in the calculations.
💡
Conclusion & Impact:The electronic sensor and the Φ-type sensor properties were also investigated and it was determined that Fe-graphene structure could be only used as an electronic sensor for methyl-mercaptan molecule at room temperature.
🔬Design:Research Article
📍Scope:Comprehensive Sample
⚙️Variables:DFT · methyl-mercaptane · graphene

Abstract

In this research, the adsorption and detection abilities of Fe and Co doped graphene structures for methyl-mercaptan molecule were investigated by Density Functional Theory (DFT) method. B3LYP hybrid functional and LANL2DZ/6-31G(d,p) basis sets were used in the calculations. At the end of the adsorption processes, Fe and Co doped graphene structures were determined to be suitable adsorbents for the methyl-mercaptan molecule. In addition, charge transfer happened from the methyl-mercaptan molecule to the Fe and Co-doped graphene structures. The electronic sensor and the Φ-type sensor properties were also investigated and it was determined that Fe-graphene structure could be only used as an electronic sensor for methyl-mercaptan molecule at room temperature.

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Cite This Article

Yuksel, N., Kose, A., Fellah, M. F. (2021). Methyl-mercaptane adsorption and sensing on Fe-/Co-graphene structures: A DFT study. Turkish Computational and Theoretical Chemistry, Volume: 5 Issue: 2. https://doi.org/10.33435/tcandtc.1018412

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