Performance of three organic molecules in aluminium corrosion inhibition in 1M HCl : adsorption, DFT, PCA and non linear QSPR

This work was focused on the inhibition efficiency of three organic molecules (Benzoïc acid (BA), acid-3-chlorobenzoïc (A3CB) and acid-3 phenylthiobenzoïc (A3PTB)) for aluminium corrosion in 1M Hydrochloric acid.The obtained results show that the inhibition efficiency, IE (%) increases with increasing concentration of the three molecules, but it decreases with increasing temperature.The adsorption isotherm models have been used to describe the interactions of these molecules and the aluminium metal.We have examined all the possible interpretations we can deduce from the studied isotherm models.The Dubinin Radushkevich isotherm and that of Adejo-Ekwenchi have been used to identify the adsorption types.The thermodynamic adsorption functions have also been determined.Principal Component Analysis (PCA), which is a statistical method for reducing the number of the studied parameters had been used to select the pertinent sets which were used in Quantitative Structure Property Relationship (QSPR) non-linear models.The contribution of each parameter in the chosen sets were also determined.