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/O) 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/O. Interestingly, the inclusion of GO establishes a new reaction pathway between Li and O, thus significantly improving oxidation efficiency. Additionally, we realized that when the concentration of GO increases in the system, the oxidation rate of Li/O increases considerably. As exposed to O and HO, 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.
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| http://www.ncbi.nlm.nih.gov/pmc/articles/PMC8981234 | PMC |
| http://dx.doi.org/10.1039/d1ra07659k | DOI Listing |
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