ABSTRACT
196Corrosion scientists have identified new corrosion inhibitor molecules either by incrementally changing the structures of existing inhibitors or by testing hundreds of compounds in the laboratory, these experimental means are often very expensive and time‐consuming. Developments and major advances in computer hardware and softwares have opened the door for powerful use of theoretical chemistry in corrosion inhibition research. Using Conceptual Density Functional Theory (CDFT), corrosion scientists are now able to predict electronic, molecular and adsorption properties of corrosion inhibitor molecules. Density Functional Theory (DFT) offers the facility to design, at the molecular level, the molecular structure, including the choice and location of various functional groups and to build in selected aromaticity, as dictated by experimental feedback from studies on existing inhibitors. This chapter is structured as follows: introduction, corrosion mechanisms of steel, brief introduction to corrosion inhibitors, brief introduction to DFT, conceptual DFT parameters related to corrosion inhibition, an illustrative example of the application of conceptual DFT to corrosion inhibition studies, and conclusion.
