Atomistic simulation is a powerful tool for probing the structure and properties of materials and the nature of chemical reactions. Corrosion is a complex process that involves chemical reactions occurring at the interface between a material and its environment and is, therefore, highly suited to study by atomistic modeling techniques. In this paper, the complex nature of corrosion processes and mechanisms is briefly reviewed. Various atomistic methods for exploring corrosion mechanisms are then described, and recent applications in the literature surveyed. Several instances of the application of atomistic modeling to corrosion science are then reviewed in detail, including studies of the metal-water interface, the reaction of water on electrified metallic interfaces, the dissolution of metal atoms from metallic surfaces, and the role of competitive adsorption in controlling the chemical nature and structure of a metallic surface. Some perspectives are then given concerning the future of atomistic modeling in the field of corrosion science. 1. Introduction to Corrosion Mechanisms The following statement was made by Pletnev in regards to the corrosion of iron by chlorides in acidic media. It is a common point of view that the chemical nature and structure of the surface of a metal, which is in contact with an electrolyte, are decisive in the kinetics of electrochemical reactions that proceed on this surface [1]. This “common point of view” is manifested in the great body of work in corrosion science that proposes mechanisms that explain how corrosion reactions occur (see, for instance, the monograph edited by Marcus) [2]. Corrosion in aqueous environments proceeds via an electrochemical mechanism, in which the coupled anodic and cathodic reactions take place at unique sites within the material/environment interface. The reactions themselves involve transfer of electrons or ions—often both—across the electrochemical double layer [3]. For this reason, the mechanisms via which corrosion proceeds can be strongly influenced by perturbations in the surface and interfacial environment. In many cases, the chemical reactions that together constitute a proposed mechanism or reaction scheme should be considered as placeholders: representative entities that subsume a host of microkinetic processes such as mass transport, surface adsorption and desorption, and bond-making/bond-breaking chemical reactions. Pltenev’s “chemical nature and structure” of the materials/environment interface are, in fact, rather complex quantities. Figure 1 contains an illustration that
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