Understanding the Corrosion Inhibition Mechanism of Mild Steel in Hydrochloric Acid by a Triazole Derivative: A Combined Experimental and Theoretical Approach

摘要

The effect of an heterocycle triazole, namely (1-(4-methoxyphenyl)-1H-1,2,3-triazol-4-yl)methanol (MTM) on the corrosion of mild steel in hydrochloric acid solution has been investigated using electrochemical methods for a wide temperature range, FT-IR spectroscopy and SEM techniques. MTM was found to inhibit the corrosion of steel by adsorbing to a great extent, even at high temperatures. Computational results point to the phenyl ring as the main structural part which is responsible of the adsorption by electron-accepting to the mild steel surface, while the triazol ring is responsible for the electron-donating. Molecular dynamics simulations (MD), reduced density gradient (RDG), radial distribution function (RDF) provides further insights into the interpretation of inhibition mechanism in a more realistic condition, confirming that the MTM can effectively protect mild steel against corrosion by constraining the diffusion of the particles present on the steel surface.