1. Detailed DFT/MD simulation, QSAR modeling, electrochemical, and surface morphological studies of self-assembled surfactants as eco-friendly corrosion inhibitors for copper in 1 M HNO3 solution.
- Author
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Farag, Ahmed A., Tawfik, Salah M., Abd-Elaal, Ali A., and Abdelshafi, N.S.
- Subjects
FRONTIER orbitals ,CATIONIC surfactants ,LANGMUIR isotherms ,ATOMIC force microscopy ,CORROSION potential ,COPPER corrosion ,CORROSION & anti-corrosives - Abstract
[Display omitted] • Self-assembled (SA) surfactants were synthesized, and investigated as corrosion inhibitors. • Polarization studies indicated that SA acted as a mixed-type inhibitors for Cu in 1 M HNO 3 solution. • Adsorption studies indicated that the inhibitors obeyed Langmuir isotherm model. • The theoretical calculations are correlated well with experimental techniques. Three novel self-assembled phenyl pyrazole cationic surfactant derivatives, coded as SA-6, SA-12, and SA-18, were synthesized, structure confirmed, and examined as eco-friendly corrosion inhibitors for Cu in 1 M HNO 3 electrolyte using open circuit potential (OCP), potentiodynamic polarization (PDP), and electrochemical impedance spectroscopy (EIS) measurements. The efficacy of these surfactants was pointedly influenced by dosage (5 × 10
−5 M − 1 × 10−3 M), attaining a maximum of 90.9 %, 92.9 %, and 94.5 % for SA-6, SA-12, and SA-18, respectively, at 1 × 10−3 M. The fact that the highest shift in corrosion potential (E corr) is so minor suggests that the compounds under investigation are inhibitors of the mixed type (anodic/cathodic). The high value of K ads and the negative Δ G ads o value (−35.0, −35.8, and −36.8 kJ mol−1 ) suggests that the SA-6, SA-12, and SA-18 inhibitors have a strong and spontaneous tendency to adsorbed onto the Cu substrate. The development of the self-assembled surfactant defensive film on the Cu substrate was morphologically verified by atomic force microscopy (AFM). The studied self-assembled surfactants adsorbed physically and chemically according to Langmuir isotherm model. Quantitative structure–activity relationship (QSAR) was used to construct the prediction model for SA-6, SA-12, and SA-18′s anti-corrosion properties, while density functional theory (DFT) calculations were used to determine the chemical descriptors linked to the frontier molecular orbitals (FMOs). It was shown that the results of the computational and electrochemical experiments were highly consistent. [ABSTRACT FROM AUTHOR]- Published
- 2024
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