Computational Study of Anticorrosive Effects of Some Thiazole Derivatives Against the Corrosion of Aluminium

Abstract

Aluminium metal undergoes corrosion when exposed to substantial amount of acid or base, therefore there is need for the use of effective corrosion inhibitors to control its corrosion rate. In this work the anticorrosive potentials of two thiazole derivatives, namely: 2-amino[4-p-bromophenyl]thiazole (ABT) and 2-amino[4-p-hydroxyphenyl]thiazole (AHT) against the corrosion of Aluminium metal have been investigated by quantum chemical calculations and molecular dynamic simulation. Quantum chemical calculations which include the consideration of several global parameters such as EHOMO, ELUMO, ∆E, µ, χ, I, A η, σ, ω, ε, ΔEb-d and ∆N as well as local reactivity parameters including condensed Fukui and second-order Fukui functions were employed to describe and correlate the reactivity of the molecules with the computed descriptors. The adsorption behavior of the molecules on Al (1 1 0) has been evaluated by using quench molecular dynamics. The equilibrium adsorption configuration of the molecules indicates that the molecules get adsorbed onto the Al (1 1 0) surface in parallel orientation. Local reactivity analysis revealed that the molecules have several points of electrophilic and nucleophilic attack. The results obtained from quantum chemical parameters and adsorption energy of the molecules on aluminium surface show that inhibition efficiency of the molecules follows the order: AHT>ABT, which is in good agreement with the inhibition efficiency of the molecules reported elsewhere experimentally.