Open AccessSBA15–Fluconazole as a Protective Approach Against Mild Steel Corrosion: Synthesis, Characterization, and Computational Studies
Author(s) -
BustosTerrones Victoria,
Serratos Iris N.,
Vargas Rubicelia,
LanderosRivera Bruno C.,
BustosTerrones Yaneth A.,
Soto Estrada Ana M.,
Vicente Escobar Jonathan O.,
Romero Romo Mario A.,
Uruchurtu Jorge,
Menchaca Carmina,
Esparza Schulz Juan M.,
Domínguez Armando
Publication year - 2018
Publication title -
chemistryopen
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.644
H-Index - 29
ISSN - 2191-1363
DOI - 10.1002/open.201800201
Subject(s) - density functional theory , chemistry , dielectric spectroscopy , molecule , hydrogen bond , composite number , corrosion , coating , electrochemistry , nuclear chemistry , materials science , organic chemistry , computational chemistry , composite material , electrode
A SBA15–Fluconazole composite (SBA15‐Flu) was prepared to formulate a self‐healing coating for mild steel. The composite was obtained by dispersing SBA15 in a methanolic solution containing Fluconazole (Flu). The materials were characterized by using different techniques. Electrochemical impedance spectroscopy (EIS) was used for protective behavior evaluation of the coatings on mild steel substrates in an electrolytic solution prepared from sodium chloride and ammonium sulfate. The EIS results indicate that the inhibitor trapped in the SiO 2 matrix is released when it comes into contact the aggressive solution, thus protecting the metal. To understand the inhibitor release mechanism, docking studies were used to model the SBA15‐Flu complex, which allowed us to further determine polar and non‐polar contributions to the binding free energy. An analysis of the electron density within the quantum theory of atoms in molecules and the non‐covalent interaction index frameworks were also carried out for the most favorable models of SBA15‐Flu. The results indicate that the liberation rate of the Flu molecules is mainly determined by the formation of strong O−H⋅⋅⋅O, O−H⋅⋅⋅N, and O−H⋅⋅⋅F hydrogen bonds.