Interaction of Model Inhibitor Compounds with Minimalist Cluster Representations of Hydroxyl Terminated Metal Oxide Surfaces

Abstract

Abstract:The computational modeling of corrosion inhibitors at the level of molecular interactions has been pursued for decades, and recent developments are allowing increasingly realistic models to be developed for inhibitor-inhibitor, inhibitor-solvent and inhibitor-metal interactions. At the same time, there remains a need for simplistic models to be used for the purpose of screening molecules for proposed inhibitor performance. Herein, we apply a reductionist model for metal surfaces consisting of a metal cation with hydroxide ligands and use quantum chemical modeling to approximate the free energy of adsorption for several imidazoline class candidate corrosion inhibitors. The approximation is made using the binding energy and the partition coefficient. As in some previous work, we consider different methods for incorporating solvent and reference systems for the partition coefficient. We compare the findings from this short study with some previous theoretical work on similar systems. The binding energies for the inhibitors to the metal hydroxide clusters are found to be intermediate to the binding energies calculated in other work for bare metal vs. metal oxide surfaces. The method is applied to copper, iron, aluminum and nickel metal systems.

Corrosion Inhibition

“…The final two articles are concerned with increasing the efficiency of the corrosion inhibitor selection process. Taylor et al [7] discuss the development of computationally fast cluster-type DFT calculations for predicting key thermodynamic parameters in the context of corrosion inhibition. The goal is to facilitate more rapid, but reliable, computer-based screening of candidate corrosion inhibitor molecules.…”