Atomic-level investigation on the oxidation efficiency and corrosion resistance of lithium enhanced by the addition of two dimensional materials

Abstract

Understanding the oxidation and corrosion characteristics of Lithium (Li)-based systems is critical to their successful use as a solid fuel in spacecraft, powerplants, rechargeable batteries, submarines, and many other aquatic and corrosive environments. This study offers a systematic roadmap for engineering the oxidation efficiency and corrosion resistance of Li-based systems using ReaxFF-based Reactive Molecular Dynamics (RMD) simulations for the first time. First, we explored the oxidation mechanism of bare Li (Li/O₂) at 1200 K, noticing that the oxidation process quickly ceases due to the creation of a passive oxide film on the Li surface. Afterward, we examined the effect of introducing graphene-oxide (GO) to the oxidation process of Li/O₂. Interestingly, the inclusion of GO establishes a new reaction pathway between Li and O₂, thus significantly improving oxidation efficiency. Additionally, we realized that when the concentration of GO increases in the system, the oxidation rate of Li/O₂ increases considerably. As exposed to O₂ and H₂O, bare Li is observed to be highly corrosion-prone, while graphene (Gr)-coated Li exhibits excellent corrosion resistance, suggesting that Gr might be used as a promising corrosion-protective shield. Overall, this study is intended to serve as a reference for experimental investigations and assist researchers and engineers in designing more efficient Li-based functional systems.