Bio-Sensing of [S & N]--Heterocyclic Carbene Corrosion Inhibitors by Sn--Embellished on the Al-Mg Crystal Surface: A DFT Study
Yazarlar (1)
Dr. Öğr. Üyesi Fatemeh MOLLAAMIN Kastamonu Üniversitesi, Türkiye
| Makale Türü |
Özgün Makale
(SCOPUS dergilerinde yayınlanan tam makale)
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| Dergi Adı | Letters in Applied Nanobioscience | ||
| Dergi ISSN | 2284-6808 Dergi Bilgileri (2024) | ||
| Dergi Tarandığı Indeksler | SCOPUS | ||
| Makale Dili | İngilizce | Basım Tarihi | 09-2024 |
| Kabul Tarihi | – | Yayınlanma Tarihi | 30-09-2024 |
| Cilt / Sayı / Sayfa | 13 / 3 / – | DOI | 10.33263/LIANBS133.105 |
| Makale Linki | http://nanobioletters.com/wp-content/uploads/2024/07/LIANBS133.105.pdf | ||
| UAK Araştırma Alanları |
Fen Bilimleri ve Matematik
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| Özet |
| The partial electron density states (PDOS) have described an obvious charge accumulation between the Al–Mg alloy and the doped atom of Sn through the recognition of the conduction band region. The physicochemical properties of adsorption on the nanosurface are one of the fundamental parameters for determining and choosing the Langmuir adsorption through IR, NMR, UV-VIS, and HOMO/LUMO and charge distribution results. Therefore, in this article, the ONIOM approach has been performed with a three-layered level of the high level of DFT method using EPR-III, 6-31+ G (d, p) and LANL2DZ basis sets by the physicochemical software of Gaussian 16 revision C. 01, a medium semiactive part that includes important electronic contributions, and a low-level part that has been handled using MM2 force field approaches. Comparing to∆ 𝐺𝑎𝑑𝑠 𝑜 amounts approved a good agreement among computed results, as well as the correctness of the selected isotherm for the adsorption process of benzotriazole→ Al-Mg-Sn, 2-mercaptobenzothiazole→ Al-Mg-Sn, 8-hydroxyquinoline→ Al-Mg-Sn, and 3-amino-1, 2, 4-triazole-5-thiol→ Al-Mg-Sn. The infrared spectra for each of these inhibitormetal alloy surface have been introduced in the frequency range around 500cm-1-4500cm-1 for benzotriazole→ Al-Mg-Sn, 2-mercaptobenzothiazole→ Al-Mg-Sn, 8-hydroxyquinoline→ Al-Mg-Sn and 3-amino-1, 2, 4-triazole-5-thiol→ Al-Mg-Sn with the sharpest peak approximately around 1750cm-1 for benzotriazole→ Al-Mg-Sn, 2000cm-1 for 2-mercaptobenzothiazole→ Al-Mg-Sn, 3000cm-1 for 8-hydroxyquinoline→ Al-Mg-Sn and 3900cm-1 for 3-amino-1, 2, 4 … |
| Anahtar Kelimeler |
| 2-mercaptobenzothiazole | 3-amino-1, 2, 4-triazole-5-thiol | 8-hydroxyquinoline | benzotriazole | DFT | langmuir adsorption | Sn-doped Al-Mg alloy |
BM Sürdürülebilir Kalkınma Amaçları
| Atıf Sayıları |