Adsorption of 2-mercaptobenzimidazole Corrosion Inhibitor on Copper: DFT Study on Model Oxidized Interfaces
| Autor: | Fatah Chiter, Vincent Maurice, Philippe Marcus, Dominique Costa |
|---|---|
| Přispěvatelé: | Institut de Recherche de Chimie Paris (IRCP), Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS)-Ecole Nationale Supérieure de Chimie de Paris - Chimie ParisTech-PSL (ENSCP), Université Paris sciences et lettres (PSL)-Université Paris sciences et lettres (PSL)-Ministère de la Culture (MC), European Project: 741123,CIMNAS, Ecole Nationale Supérieure de Chimie de Paris - Chimie ParisTech-PSL (ENSCP), Université Paris sciences et lettres (PSL)-Université Paris sciences et lettres (PSL)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS)-Ministère de la Culture (MC) |
| Jazyk: | angličtina |
| Rok vydání: | 2020 |
| Předmět: |
Materials science
020209 energy chemistry.chemical_element 02 engineering and technology Organic inhibitor DFT Corrosion inhibitor chemistry.chemical_compound Adsorption oxide film 0202 electrical engineering electronic engineering information engineering Materials Chemistry Electrochemistry 2-mercaptobenzimidazole Renewable Energy Sustainability and the Environment [CHIM.MATE]Chemical Sciences/Material chemistry 021001 nanoscience & nanotechnology Condensed Matter Physics Copper Surfaces Coatings and Films Electronic Optical and Magnetic Materials Corrosion chemistry copper [PHYS.COND.CM-MS]Physics [physics]/Condensed Matter [cond-mat]/Materials Science [cond-mat.mtrl-sci] 0210 nano-technology Nuclear chemistry |
| Zdroj: | Journal of The Electrochemical Society Journal of The Electrochemical Society, Electrochemical Society, 2020, 167 (16), pp.161506. ⟨10.1149/1945-7111/abcd4f⟩ Journal of The Electrochemical Society, 2020, 167 (16), pp.161506. ⟨10.1149/1945-7111/abcd4f⟩ |
| ISSN: | 0013-4651 1945-7111 |
| DOI: | 10.1149/1945-7111/abcd4f⟩ |
| Popis: | High corrosion inhibition efficiency of the 2-mercaptobenzimidazole (MBI) molecule for copper in different aqueous solutions is well established. We propose a first principle DFT study of the surface chemistry of the adsorption of MBI on preoxidized Cu(111). For both thione (MBIH) and thiolate (MBI◦) species, the formation of a full monolayer (ML) is favored over low coverage adsorption. At the ML coverage, the molecules adopt a perpendicular orientation with respect to the surface. MBI◦ interaction with the surface is stronger than MBIH one. MBIH and MBI◦ bond to the surface forming a S–Cu bond; for MBIH, the NH moiety forms a H-bond with a surface oxygen atom; for MBI◦, a N–Cu bond is formed. For MBI◦ at low coverage, a Cu–C bond is also formed. The charge analyses show a charge transfer between the surface and the molecule. Comparing the MBIH/MBI◦ adsorption energies with that of water/OH, we find that MBI◦ can replace H2O and OH at the preoxidized Cu surface. The results are compared with those obtained with 2-mercaptobenzothiazole, a similar azole derivative with corrosion inhibition properties. |
| Databáze: | OpenAIRE |
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