An overview of computational and theoretical studies on analyzing adsorption performance of phytochemicals as metal corrosion inhibitors

The most significant component of metallic corrosion control in aqueous conditions is examining the adsorption mechanisms of inhibitor molecules at the metal-electrolyte interface. The use of computational techniques for metal corrosion inhibition research has progressively increased due to time, economic, and environmental constraints, and the inadequacy of experimental techniques to provide meaningful insight into metal surface-inhibitor interaction. Even though there is a wealth of research that employs computational evaluation, there is a lack of a comprehensive review, specifically to investigate the adsorption behavior of phytochemicals on metal substrates. There is still uncertainty regarding the techniques and steps required in Molecular Dynamics (MD) modeling for corrosion systems. The fundamental principles of MD simulation, adsorption mechanism, quantum calculations as well as summaries of major publications in anticorrosive studies are discussed in this paper. To substantiate the experimental results, this review discovered that computational and theoretical approaches are necessary. (c) 2022 Elsevier B.V. All rights reserved.