Application of DFT and TD-DFT on Langmuir Adsorption of Nitrogen and Sulfur Heterocycle Dopants on an Aluminum Surface Decorated with Magnesium and Silicon
In this study, we investigated the abilities of nitrogen and sulfur heterocyclic carbenes of benzotriazole, 2-mercaptobenzothiazole, 8-hydroxyquinoline, and 3-amino-1,2,4-triazole-5-thiol regarding adsorption on an Al-Mg-Si alloy toward corrosion inhibition of the surface. Al-Si(14), Al-Si(19), and...
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| Format: | Article |
| Language: | English |
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MDPI AG
2023-05-01
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| Series: | Computation |
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| Online Access: | https://www.mdpi.com/2079-3197/11/6/108 |
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| author | Fatemeh Mollaamin Majid Monajjemi |
| author_facet | Fatemeh Mollaamin Majid Monajjemi |
| author_sort | Fatemeh Mollaamin |
| collection | DOAJ |
| description | In this study, we investigated the abilities of nitrogen and sulfur heterocyclic carbenes of benzotriazole, 2-mercaptobenzothiazole, 8-hydroxyquinoline, and 3-amino-1,2,4-triazole-5-thiol regarding adsorption on an Al-Mg-Si alloy toward corrosion inhibition of the surface. Al-Si(14), Al-Si(19), and Al-Si(21) in the Al-Mg-Si alloy surface with the highest fluctuation in the shielding tensors of the “NMR” spectrum generated by intra-atomic interaction directed us to the most influence in the neighbor atoms generated by interatomic reactions of N → Al, O → Al, and S → Al through the coating and adsorbing process of Langmuir adsorption. The values of various thermodynamic properties and dipole moments of benzotriazole, 2-mercaptobenzothiazole, 8-hydroxyquinoline, and 3-amino-1,2,4-triazole-5-thiol adsorbed on the Al-Mg-Si increased by enhancing the molecular weight of these compounds as well as the charge distribution between organic compounds (electron donor) and the alloy surface (electron acceptor). Finally, this research can build up our knowledge of the electronic structure, relative stability, and surface bonding of various metal alloy surfaces, metal-doped alloy nanosheets, and other dependent mechanisms such as heterogeneous catalysis, friction lubrication, and biological systems. |
| first_indexed | 2024-03-11T02:37:18Z |
| format | Article |
| id | doaj.art-d62b66cd5499478aa3fd7b5fcc207e68 |
| institution | Directory Open Access Journal |
| issn | 2079-3197 |
| language | English |
| last_indexed | 2024-03-11T02:37:18Z |
| publishDate | 2023-05-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | Computation |
| spelling | doaj.art-d62b66cd5499478aa3fd7b5fcc207e682023-11-18T09:54:00ZengMDPI AGComputation2079-31972023-05-0111610810.3390/computation11060108Application of DFT and TD-DFT on Langmuir Adsorption of Nitrogen and Sulfur Heterocycle Dopants on an Aluminum Surface Decorated with Magnesium and SiliconFatemeh Mollaamin0Majid Monajjemi1Department of Food Engineering, Faculty of Engineering and Architecture, Kastamonu University, 37150 Kastamonu, TurkeyDepartment of Chemical Engineering, Central Tehran Branch, Islamic Azad University, Tehran 1496969191, IranIn this study, we investigated the abilities of nitrogen and sulfur heterocyclic carbenes of benzotriazole, 2-mercaptobenzothiazole, 8-hydroxyquinoline, and 3-amino-1,2,4-triazole-5-thiol regarding adsorption on an Al-Mg-Si alloy toward corrosion inhibition of the surface. Al-Si(14), Al-Si(19), and Al-Si(21) in the Al-Mg-Si alloy surface with the highest fluctuation in the shielding tensors of the “NMR” spectrum generated by intra-atomic interaction directed us to the most influence in the neighbor atoms generated by interatomic reactions of N → Al, O → Al, and S → Al through the coating and adsorbing process of Langmuir adsorption. The values of various thermodynamic properties and dipole moments of benzotriazole, 2-mercaptobenzothiazole, 8-hydroxyquinoline, and 3-amino-1,2,4-triazole-5-thiol adsorbed on the Al-Mg-Si increased by enhancing the molecular weight of these compounds as well as the charge distribution between organic compounds (electron donor) and the alloy surface (electron acceptor). Finally, this research can build up our knowledge of the electronic structure, relative stability, and surface bonding of various metal alloy surfaces, metal-doped alloy nanosheets, and other dependent mechanisms such as heterogeneous catalysis, friction lubrication, and biological systems.https://www.mdpi.com/2079-3197/11/6/108Langmuir adsorptionbenzotriazole2-mercaptobenzothiazole8-hydroxyquinoline3-amino-1,2,4-triazole-5-thiolAl-Mg-Si |
| spellingShingle | Fatemeh Mollaamin Majid Monajjemi Application of DFT and TD-DFT on Langmuir Adsorption of Nitrogen and Sulfur Heterocycle Dopants on an Aluminum Surface Decorated with Magnesium and Silicon Computation Langmuir adsorption benzotriazole 2-mercaptobenzothiazole 8-hydroxyquinoline 3-amino-1,2,4-triazole-5-thiol Al-Mg-Si |
| title | Application of DFT and TD-DFT on Langmuir Adsorption of Nitrogen and Sulfur Heterocycle Dopants on an Aluminum Surface Decorated with Magnesium and Silicon |
| title_full | Application of DFT and TD-DFT on Langmuir Adsorption of Nitrogen and Sulfur Heterocycle Dopants on an Aluminum Surface Decorated with Magnesium and Silicon |
| title_fullStr | Application of DFT and TD-DFT on Langmuir Adsorption of Nitrogen and Sulfur Heterocycle Dopants on an Aluminum Surface Decorated with Magnesium and Silicon |
| title_full_unstemmed | Application of DFT and TD-DFT on Langmuir Adsorption of Nitrogen and Sulfur Heterocycle Dopants on an Aluminum Surface Decorated with Magnesium and Silicon |
| title_short | Application of DFT and TD-DFT on Langmuir Adsorption of Nitrogen and Sulfur Heterocycle Dopants on an Aluminum Surface Decorated with Magnesium and Silicon |
| title_sort | application of dft and td dft on langmuir adsorption of nitrogen and sulfur heterocycle dopants on an aluminum surface decorated with magnesium and silicon |
| topic | Langmuir adsorption benzotriazole 2-mercaptobenzothiazole 8-hydroxyquinoline 3-amino-1,2,4-triazole-5-thiol Al-Mg-Si |
| url | https://www.mdpi.com/2079-3197/11/6/108 |
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