Lithium Storage Enhancement on Graphene and Its Derivatives

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). Based on first-principles computations, we find that the Li capacity of pristine graphene is limited by Li clustering and phase separation and thus lower than that offered by Li intercalation in graphite. We further 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.
Este artículo nos puede apoyar con el entendimiento de algunos sistemas moleculares para el almacenaje.

Reference
Lithium Storage Enhancement on Graphene and Its Derivatives. Yuanyue Liu, Vasilii I. Artyukhov, Mingjie Liu, Avetik R. Harutyunyan, and Boris I. Yakobson. The Journal of Physical Chemistry Letters Just Accepted Manuscript