Coating of Al--X (X = Mg, Ga, Si) Alloys Nanosurface with Organic Corrosion Inhibitors Using TD-DFT Approach: Intra-Atomic and Interatomic Investigation through Langmuir Adsorption Study
Yazarlar (2)
Dr. Öğr. Üyesi Fatemeh MOLLAAMIN Kastamonu Üniversitesi, Türkiye
Prof. Dr. Majıd MONAJJEMI Islamic Azad University, Central Tehran Branch, İran
| Makale Türü | Özgün Makale (SSCI, AHCI, SCI, SCI-Exp dergilerinde yayınlanan tam makale) | ||
| Dergi Adı | Russian Journal of Physical Chemistry A (Q4) | ||
| Dergi ISSN | 0036-0244 Wos Dergi Scopus Dergi | ||
| Dergi Tarandığı Indeksler | SCI-Exp, SCOPUS, CCR Database, Chemistry Server Reaction Center, Curation, Current Contents Physical Chemical & Earth Sciences, Essential Science Indicators, Reaction Citation Index, Reference Master, Sophia | ||
| Makale Dili | İngilizce | Basım Tarihi | 10-2023 |
| Cilt / Sayı / Sayfa | 97 / 10 / 2241–2257 | DOI | 10.1134/S0036024423100096 |
| Makale Linki | https://link.springer.com/article/10.1134/S0036024423100096 | ||
| UAK Araştırma Alanları |
Fen Bilimleri ve Matematik
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| Özet |
| The adsorption analysis of some organic inhibitors consisting of benzotriazole, 8-hydroxyquinoline, 2-mercaptobenzothiazole onto aluminum alloy surface based on optimized coordination of binding on the Al–X (Mg, Ga, Si) surface has been accomplished. In this work, the ONIOM approach has been performed with a three-layered level of high level of DFT method using EPR-III, 6-31+G(d,p) and LANL2DZ basis sets by the physico-chemical software of Gaussian 16 revision C.01 program, a medium semi-active part that includes important electronic contributions, and a low level part that has been handled using MM2 force field approaches. The physico-chemical properties of adsorption -surface complexes are one of the principal parameters for determining and choosing the Langmuir adsorption through IR, NMR, UV–Vis, HOMO/LUMO and charge distribution results. Comparing to \documentclass[12pt]{minimal … |
| Anahtar Kelimeler |
| 2-mercaptobenzothiazole | 8-hydroxyquinoline | Al–Ga | Al–Mg | Al–Si | benzotriazole | CAM-DFT | HOMO | IR | Langmuir adsorption | LUMO | NMR | ONIOM | UV–Vis |
BM Sürdürülebilir Kalkınma Amaçları
| Atıf Sayıları | |
| Web of Science | 3 |
| Scopus | 3 |
| Google Scholar | 4 |