Abstract

In many sectors, corrosion is a major issue with serious economic and safety ramifications. To reduce material deterioration and maintain the durability of structures and equipment, efficient corrosion inhibitors must be developed. Computational electrochemistry techniques have become effective resources for comprehending corrosion mechanisms and creating new inhibitors in recent years. This article gives a general overview of the computational methods used in corrosion inhibition research, including Quantum Mechanics/Molecular Mechanics (QM/MM), Molecular Dynamics (MD), and Density Functional Theory (DFT) simulations. Despite the various benefits, computational electrochemistry methods have several drawbacks, such as the necessity for precise modeling of complicated systems and the high computer resource requirements. To close the gap between atomistic simulations and macroscopic behavior, future efforts should concentrate on increasing precision, broadening the scope of simulations, and using multi-scale modeling techniques. By shedding light on the mechanisms underlying corrosion and assisting in the creation of effective inhibitors, computational electrochemistry approaches have transformed the study of corrosion inhibition. With these methods, it is possible to find innovative corrosion inhibitors with improved performance and hasten the development of corrosion protection systems.