Density Functional Theory (DFT) as a Powerful Tool for Designing Corrosion Inhibitors in Aqueous Phase

Abstract

In the current chapter, recent progress has been described in the field of computational quantum chemistry for the development of corrosion inhibitors. The current chapter is divided into several sections and subdivisions. Recently, the development of green and sustainable technologies for corrosion prevention is highly desirable an increase in ecological awareness and strict environmental regulations. In the last decade, the use of quantum calculation based corrosion inhibitors study has attracted considerable attention. Quantum calculation based density function theory (DFT) has been widely accepted as “green corrosion inhibition technique” because of its theoretical based work. DFT can be used to design corrosion inhibitors to prevent corrosion on mild steel, aluminum, copper, zinc, and magnesium in aqueous media. DFT is the simplest way to study the molecular structure and behavior of corrosion inhibitors. Various quantum chemical parameters such as dipole moment (μ), energy difference (
E), softness (σ) and global hardness (η), highest occupied molecular orbital (E HOMO) and lowest occupied molecular orbital (E LUMO), etc., of corrosion inhibitors has been calculated using software in order to elucidate the adsorption and corrosion inhibition behavior of inhibitor molecules.