Feasibility of Lithium Storage on Graphene and Its Derivatives

Abstract

Nanomaterials are anticipated to be promising storage media, owing to their high surface-to-mass ratio. The high hydrogen capacity achieved by using graphene has reinforced this opinion and motivated investigations of the possibility to use it to store another important energy carrier - lithium (Li). While the first-principles computations show that the Li capacity of pristine graphene, limited by Li clustering and phase separation, is lower than that offered by Li intercalation in graphite, we explore the feasibility of modifying graphene for better Li storage. It is found that certain structural defects in graphene can bind Li stably, yet more efficacious approach is through substitution doping with boron (B). In particular, the layered C3B compound stands out as a promising Li storage medium. The monolayer C3B has a capacity of 714 mAh/g (as Li1.25C3B), and the capacity of stacked C3B is 857 mAh/g (as Li1.5C3B), which is about twice as large as graphite's 372 mAh/g (as LiC6). Our results help clarify the mechanism of Li storage in low-dimensional materials, and shed light on the rational design of nano-architectures for energy storage.

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• Gaussian approximation potential modeling of lithium intercalation in carbon nanostructures
• Comparative Computational Study of the Energetics of Li, Na, and Mg Storage in Amorphous and Crystalline Silicon
• Amorphous carbon a promising material for sodium ion battery anodes: a first principles study
• Adsorption and ultrafast diffusion of lithium in bilayer graphene ab initio and kinetic Monte Carlo simulation study
• Lithium and sodium storage on tetracyanoethylene (TCNE) and TCNE-(doped)-graphene complexes: a computational study
• Ultrafast diffusive cross-sheet motion of lithium through antimonene with a 2+1 dimensional kinetics
• Metal adsorption and nucleation on free-standing graphene by low-energy electron point source microscopy (graphene intercalation)
• Thermodynamic stability of Li-B-C compounds from first principles
• Possible high thermoelectric power factor in alkali-metal-intercalated BC${}_3$: anisotropic multiple valleys originating from the van Hove singularity of graphene