Corrosion inhibition of locally de-passivated surfaces by DFT study of 2-mercaptobenzothiazole on copper

Abstract Investigating the interaction of organic inhibitors with metal and alloy surfaces is crucial for an atomic-scale understanding of their protection efficiency, particularly on the initiation of localized corrosion by pitting. Quantum chemical DFT calculations were performed to optimize the c...

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Autores principales:	Fatah Chiter, Dominique Costa, Vincent Maurice, Philippe Marcus
Formato:	article
Lenguaje:	EN
Publicado:	Nature Portfolio 2021
Materias:	Materials of engineering and construction. Mechanics of materials TA401-492
Acceso en línea:	https://doaj.org/article/e3eedc43a8dc4e728f529b10f27df996
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spelling	oai:doaj.org-article:e3eedc43a8dc4e728f529b10f27df9962021-12-02T17:37:34ZCorrosion inhibition of locally de-passivated surfaces by DFT study of 2-mercaptobenzothiazole on copper10.1038/s41529-021-00198-x2397-2106https://doaj.org/article/e3eedc43a8dc4e728f529b10f27df9962021-09-01T00:00:00Zhttps://doi.org/10.1038/s41529-021-00198-xhttps://doaj.org/toc/2397-2106Abstract Investigating the interaction of organic inhibitors with metal and alloy surfaces is crucial for an atomic-scale understanding of their protection efficiency, particularly on the initiation of localized corrosion by pitting. Quantum chemical DFT calculations were performed to optimize the constructed model of a depassivated copper surface and to study the adsorption of 2-mercaptobenzothiazole (MBT), on different zones exposed by local depassivation. Reactive sites exist at the metal surface, at the oxide surface, as well as on the oxide edges and oxide walls. The surface-reactive sites are the unsaturated and saturated copper atoms and singly and doubly unsaturated oxygen atoms of the oxide, and the copper atoms of the metal. The sulfur (Sexo and Sendo) and nitrogen (N or NH) atoms are the reactive sites in the molecules. MBT can covalently bond to the oxide surface as well as to the oxide edges, oxide walls, and metal surface exposed by depassivation. For the thione species, local adsorption strength decreases as oxide edges > oxide surface > metal surface > oxide walls, suggesting that MBT heals the low coordinated sites. For the thiolate species, adsorption strength is similar on the different area, except the oxide walls. The results show the ability of the inhibitor to interact on different zones of a locally depassivated surface and to form a strongly adsorbed organic film, which can block the initiation of localized corrosion by enhancing the interfacial barrier properties, including in the local surface areas incompletely passivated or locally damaged by depassivation.Fatah ChiterDominique CostaVincent MauricePhilippe MarcusNature PortfolioarticleMaterials of engineering and construction. Mechanics of materialsTA401-492ENnpj Materials Degradation, Vol 5, Iss 1, Pp 1-12 (2021)
institution	DOAJ
collection	DOAJ
language	EN
topic	Materials of engineering and construction. Mechanics of materials TA401-492
spellingShingle	Materials of engineering and construction. Mechanics of materials TA401-492 Fatah Chiter Dominique Costa Vincent Maurice Philippe Marcus Corrosion inhibition of locally de-passivated surfaces by DFT study of 2-mercaptobenzothiazole on copper
description	Abstract Investigating the interaction of organic inhibitors with metal and alloy surfaces is crucial for an atomic-scale understanding of their protection efficiency, particularly on the initiation of localized corrosion by pitting. Quantum chemical DFT calculations were performed to optimize the constructed model of a depassivated copper surface and to study the adsorption of 2-mercaptobenzothiazole (MBT), on different zones exposed by local depassivation. Reactive sites exist at the metal surface, at the oxide surface, as well as on the oxide edges and oxide walls. The surface-reactive sites are the unsaturated and saturated copper atoms and singly and doubly unsaturated oxygen atoms of the oxide, and the copper atoms of the metal. The sulfur (Sexo and Sendo) and nitrogen (N or NH) atoms are the reactive sites in the molecules. MBT can covalently bond to the oxide surface as well as to the oxide edges, oxide walls, and metal surface exposed by depassivation. For the thione species, local adsorption strength decreases as oxide edges > oxide surface > metal surface > oxide walls, suggesting that MBT heals the low coordinated sites. For the thiolate species, adsorption strength is similar on the different area, except the oxide walls. The results show the ability of the inhibitor to interact on different zones of a locally depassivated surface and to form a strongly adsorbed organic film, which can block the initiation of localized corrosion by enhancing the interfacial barrier properties, including in the local surface areas incompletely passivated or locally damaged by depassivation.
format	article
author	Fatah Chiter Dominique Costa Vincent Maurice Philippe Marcus
author_facet	Fatah Chiter Dominique Costa Vincent Maurice Philippe Marcus
author_sort	Fatah Chiter
title	Corrosion inhibition of locally de-passivated surfaces by DFT study of 2-mercaptobenzothiazole on copper
title_short	Corrosion inhibition of locally de-passivated surfaces by DFT study of 2-mercaptobenzothiazole on copper
title_full	Corrosion inhibition of locally de-passivated surfaces by DFT study of 2-mercaptobenzothiazole on copper
title_fullStr	Corrosion inhibition of locally de-passivated surfaces by DFT study of 2-mercaptobenzothiazole on copper
title_full_unstemmed	Corrosion inhibition of locally de-passivated surfaces by DFT study of 2-mercaptobenzothiazole on copper
title_sort	corrosion inhibition of locally de-passivated surfaces by dft study of 2-mercaptobenzothiazole on copper
publisher	Nature Portfolio
publishDate	2021
url	https://doaj.org/article/e3eedc43a8dc4e728f529b10f27df996
work_keys_str_mv	AT fatahchiter corrosioninhibitionoflocallydepassivatedsurfacesbydftstudyof2mercaptobenzothiazoleoncopper AT dominiquecosta corrosioninhibitionoflocallydepassivatedsurfacesbydftstudyof2mercaptobenzothiazoleoncopper AT vincentmaurice corrosioninhibitionoflocallydepassivatedsurfacesbydftstudyof2mercaptobenzothiazoleoncopper AT philippemarcus corrosioninhibitionoflocallydepassivatedsurfacesbydftstudyof2mercaptobenzothiazoleoncopper
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Corrosion inhibition of locally de-passivated surfaces by DFT study of 2-mercaptobenzothiazole on copper

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