Experimental and computational identification investigations of anticorrosion of Cistus Ladaniferus essential oil for mild steel in hydrochloric solution

Abstract

The main objective of this investigation is to promote and enhance the socio-economic situation by using green product, non-toxic, and biodegradable compound to minimize metal corrosion in the industrial region. For this, Cistus ladaniferus essential oil (CLEO) was assessed as a green anticorrosion product for mild steel (MS) in 1.0 M HCl environment using electrochemical measurements and scanning electronic microscopy. After this, computational studies, including density functional theory (DFT) and molecular dynamics simulations (MDS), were used to determine and elucidate the action mode of the major components of CLEO. The potentiodynamic polarization curves indicated that CLEO reacts as cathodic type-inhibitor. The electrochemical results revealed that the anticorrosion efficiency increase with CLEO concentrations to reach 98.24 % at 1000 ppm CLEO. In addition, it is found that CLEO takes its performance at high temperature solution. Micrographic analysis demonstrated a smooth MS area with diminished roughness and the appearance of small nodular particles in the CLEO addition likened to the blank material, indicating the establishment of a protective layer on MS area. Finally, theoretical investigations helped identify the adsorption sites of CLEO molecules, especially major components, on the MS area, providing insights into the anticorrosion mechanism.