Utilizing Tri-ethylamine as organic inhibitor to reduce copper corrosion in acidic environments; DFT computational study theoretical and experimental

The corrosion of copper metal in an acidic solution (HCl) was studied utilizing the organic substance Tri-ethylamine N(CH₂CH₃)₃ as an inhibitor, as well as polarization and weight loss procedures at various inhibitor concentrations (ranging from 100 ppm to 400 ppm). Furthermore, the effect of temperature on inhibitor performance was investigated, and it was shown that as temperature increased, inhibition efficiency increased but corrosion rate dropped. Temperature rises appear to be inversely related to occupancy efficiency, which is similar to 50 and 60 °C; nevertheless, while processing at 40 °C, activation energy, enthalpy, and free adsorption energy increase with increasing inhibitor concentration, but heat declines. This is caused by the presence of amines, nitrogen atoms, and an ethyl group. When applied on the surface of a metal, it acts as an anti-corrosive component, preventing or reducing corrosiveness. It is also effective at producing films via absorption, particularly on the surface of copper metallic substances. Adsorption and dissolution thermodynamic functions have been calculated. Using (DFT) technique, Tri-ethylamine has a strong capacity to adsorb on the iron surface via dual donor-acceptor interactions and electron transfer, forming a stable protective layer in the process, according to quantum chemical analysis. The strong agreement between these theoretical findings and the actual data validates its high inhibitory efficacy. Because theoretical corrosion inhibition depends on a number of factors, including electronegativity, total hardness, softness, ionization energy, dipole moment, energy gap, and the percentage of transferred electrons, as determined by a program, the inhibitor's theoretical state by DFT was also examined. The energy of "ELUMO," the molecular orbital with the lowest occupancy, and "EHOMO," the molecular orbital with the greatest occupancy. Additionally, calculations were made to determine the inhibitor's total electron density (TED) and total electrostatic potential (ESP).