The lithium ion batteries (LIBs) are the most widely used power source for portable electronic devices, and the performance of the LIBs needs to be improved for the electrical vehicles and mobile devices. The formation of the stable solid-electrolyte interface (SEI) layer is closely related to Columbic efficiency and long cycle life of battery so the stable SEI layer is essential to the performance of the LIBs. To suggest an artificial SEI layer model that improves the stability of the LIBs, we performed the molecular dynamics simulation using the reactive force field. The artificial SEI layer model (PEO-graphite) was generated from the reaction between the graphite edge plane functionalized with hydroxyl groups and ethylene oxides, thereby having PEO-like polymers covalently linked to the graphite edge plane. The solvation number of Li+ and thermal stability of the SEI layer were investigated to understand the characteristics of the PEO-graphite. The analysis results show that the PEO-graphite effectively prevents the co-intercalation of the solvents into the graphite, and the covalent bonds between PEO polymers and the graphite edge plane provide excellent thermal stability to the PEO-graphite compared to the graphite physically coated with the polymers.
On the basis of our modeling of pillared covalent organic frameworks (PCOFs) with pyridine molecules inserted between the COF-1 layers, we propose that the surface area and free volume of storage materials should be balanced to increase the gravimetric and volumetric hydrogen uptake capacities. Density functional theory and grand canonical Monte Carlo simulations show that these PCOFs have significantly improved gravimetric and volumetric hydrogen storage capacities of 8.8–10.0 wt % and 58.7–61.7 g L–1, respectively.
scite is a Brooklyn-based organization that helps researchers better discover and understand research articles through Smart Citations–citations that display the context of the citation and describe whether the article provides supporting or contrasting evidence. scite is used by students and researchers from around the world and is funded in part by the National Science Foundation and the National Institute on Drug Abuse of the National Institutes of Health.