Molecular modelling framework of metal-organic clusters for conserving surfaces: Langmuir sorption through the TD-DFT/ONIOM approach
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 | Molecular Simulation (Q3) | ||
| Dergi ISSN | 0892-7022 Wos Dergi Scopus Dergi | ||
| Makale Dili | İngilizce | Basım Tarihi | 03-2023 |
| Cilt / Sayı / Sayfa | 49 / 4 / 365–376 | DOI | 10.1080/08927022.2022.2159996 |
| Özet |
| The Langmuir adsorption model of some organic inhibitors containing benzotriazole (BTA), 8- hydroxyquinoline (8-HQ), and 2-mercaptobenzothiazole (2-MBT) onto the Al-X (X=Mg, Ga, Si) alloy surface.The ONIOM method has been accomplished with a three-layered step of high level of DFT method using EPR-III, 6-31+G (d,p) and LANL2DZ basis sets. NMR spectroscopy has indeed concentrated on the Al shielding in the intra-atomic interaction with Mg, Ga and Si and meanwhile interatomic interaction with other atoms in BTA, 8-HQ, and 2-MBT compounds. Aluminum-silicon binary alloy with highest changes in the shielding tensors of NMR spectrum produced by intra-atomic interaction directs us to the most penetration in the neighbor atoms created by interatomic reaction. IR computations based on comparing the amounts has exhibited that 2-MBT with high stability based on its active zone of sulfur atoms and high molecular size shows high corrosive inhibition as 2-MBT →Al-Ga>Al-Mg ≈ Al-Si. Furthermore, BTA with nitrogen atom and 8-HQ with oxygen atom can coat the Al-X (X=Mg/Ga/Si) alloys surface through Langmuir adsorption as BTA →Al-Ga>Al-Mg ≈ Al-Si, and 8-HQ →Al-Ga>Al-Mg ≈ Al-Si, respectively. Moreover, it has been observed that the inhibition yield is ordered as: Al-Ga> Al-Mg ≈ Al-Si. |
| Anahtar Kelimeler |
| 2-MBT | 8-HQ | Al-X (X=Mg/Ga/Si) | BTA | ONIOM/DFT |
BM Sürdürülebilir Kalkınma Amaçları
| Atıf Sayıları | |
| Web of Science | 67 |
| Scopus | 102 |