Quantum molecular design and experimental testing of a high-performance zwitterionic corrosion inhibitor for oxidized iron surfaces

Ricardo Cerón-Camacho, Rodolfo Cisneros-Dévora, José Manuel Martínez-Magadán, Ana G. Servín-Nájera, Jorge F. Ramírez-Pérez, Raúl Hernández-Altamirano, Luis S. Zamudio-Rivera, Raúl Oviedo-Roa

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3 Citas (Scopus)

Resumen

A zwitterionic-based chemical, the 3,3’-(octadecylamino)dipropionic acid, was quantum-theoretically designed to be applied as a corrosion inhibitor for protecting oxidized iron surfaces against the attack of very corrosive gasolines. Its performance, as well as those of worldwide-employed nitrogen-free carboxylic-diacid-based corrosion inhibitors, were experimentally evaluated and compared. Through Density-Functional-Theory calculations of the molecular interactions of the corrosion inhibitors with an iron-oxide cluster model, along with the experimental corrosion-inhibiting evaluations, it is revealed that the zwitterionic-based chemical substantially overcomes the performance of nitrogen-free chemicals. It is shown by the theoretical results that the two carboxylic heads of either, the zwitterionic-based or the nitrogen-free corrosion inhibitors, reinforce the octahedral coordination around the exposed Fe3+ atom of the iron oxide. Furthermore, when the zwitterionic-based chemical is bonded to the Fe3+ atom, a two-rings chelate is formed, in contrast to the one-ring chelate formed by the nitrogen-free corrosion inhibitors. Finally, it is theoretically predicted that oleic solvents improve the performance of the zwitterionic-based corrosion inhibitor because preclude the steric hindrance of nitrogen.

Idioma originalInglés
Número de artículo107444
PublicaciónJournal of Molecular Graphics and Modelling
Volumen93
DOI
EstadoPublicada - dic. 2019

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