DFT Exploring Corrosion Barrier of Pristine and C-vacancy Ti3C2 MXenes in the Marine Environment

Chloride ions must be to destroy the protective oxide layer on the metallic materials to accelerate their corrosive failures in the marine environment; thereby, the development of surface engineering has become crucial in addressing marine corrosion issues. To safeguard metallic materials in ocean engineering, the utilization of MXenes coupled with a corrosion barrier should hold a significant importance. In this work, a first-principles approach was employed to investigate the effect of chlorine on the thermodynamic and kinetic behaviors on oxygen (O), hydroxyl (OH), and fluorine (F)-functionalized pristine and C -vacancy MXenes in the marine environment. Geometric and electronic structures and adsorption and diffusion behaviors were thoroughly explored. Those demonstrate that O functional groups of the O can improve the corrosion barrier of MXene in the marine environment. Notably, V C -Ti 3 C 2 O 2 exhibits a significantly much higher Cl diffusion energy barrier compared to other MXenes. These research findings should serve as fundamental guidance for the development of high-performance MXenes, with the aim to protect equipment and components in ocean engineering applications.