Details

Autor(en) / Beteiligte

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

Titel

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

Ist Teil von

• Journal of molecular graphics & modelling, 2019-12, Vol.93, p.107444-107444, Article 107444

Ort / Verlag

United States: Elsevier Inc

Erscheinungsjahr

2019

Quelle

Alma/SFX Local Collection

Beschreibungen/Notizen

• 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. [Display omitted] •Corrosion inhibitors based on dicarboxylic acids form one-ring chelates with Fe3+.•Zwitterionic inhibitors based on dipropionic acids form two-ring chelates with Fe3+.•Corrosion-inhibitor performing of zwitterions overcome that of dicarboxylic compounds.