Theoretical study on the corrosion inhibitor potential of moxifloxacin for API 5L X-52 steel in acidic environment

Abstract

Density functional theory (DFT) is used to obtain the energy of an electron in the ground state which in turn enables the prediction of the inhibition efficiency of a molecule in the corrosion of metals. The electronic and molecular structure relationship of moxifloxacin acting as corrosion inhibitor on the corrosion of API 5L X-52 steel in acidic media was studied using DFT with B3LYP basis set. Quantum chemical parameters calculated from the Density functional theory model were as follows; EHOMO , ELUMO , electronegativity χ, global hardness η, electrophilicity index ω, the number of electrons transferred from the inhibitor molecule to the metal ΔN and energy of the back-donation (ΔEback-donation ). The outcome of the analysis suggests that the studied molecule functions as an effective additive that slows down the corrosion process, and the data corroborates experimental results earlier reported.