Unveiling the anticorrosion potential of MXenes heterostructures via chloride-ion barrier effect: A first-principles study

Electrochemcial/Chemical corrosion to metallic materials can significantly accelerate structural failure, shorten service life, and reduce durability of equipment, thus causing enormous economic losses and significant safety risks to marine economy and military applications. Constructing anticorrosion coatings on metallic substrate surface is considered a practicable strategy to prevent direct contact between the valuable metallic components and corrosive medias. Due to high surface area and ultrathin thickness, the two-dimensional nanomaterial family offers exceptional barrier properties against corrosive agents. In this article, detailed first-principles calculations were employed to investigate the potential application of the bilayer-stacked Ti 3 C 2 MXenes heterostructures with graphene, h-BN, and MoS 2 as anticorrosion coating materials. Lattice mismatch, cell deformation, structural integrity, electronic redistribution, and anticorrosion performance of the bilayer-stacked heterostructures were investigated. The constructed heterostructures show low lattice mismatch ratios, minimum cell deformation, positive interfacial binding energies with enhanced energy stability and excellent thermal stability. The h-BN-stacked MXenes heterostructures demonstrate prominent capacities in adsorbing the target corrosive agent and restricting its free movement, supported by elevated binding energies and migration energy barriers. Our research provides a concrete guidance on how to effectively enhance the anticorrosion performance of the Ti 3 C 2 MXenes and expands the application prospects of 2D heterostructures.