First principles study of Li intercalated carbon nanotube ropes

TL;DR

This study uses first principles calculations to analyze lithium intercalation in carbon nanotube ropes, revealing charge transfer, structural changes, and promising properties for battery anodes.

Contribution

It provides the first detailed theoretical analysis of Li intercalation in nanotube ropes, highlighting their potential for high-density lithium storage.

Findings

Charge transfer occurs between Li and C atoms.

Li intercalation potential is comparable to graphite.

Nanorope can host higher Li densities than graphite.

Abstract

We studied Li intercalated carbon nanotube ropes by using first principles methods. Our results show charge transfer between Li and C and small structural deformation of nanotube due to intercalation. Both inside of nanotube and the interstitial space are susceptible for intercalation. The Li intercalation potential of SWNT rope is comparable to that of graphite and almost independent of Li density up to around LiC$_2$, as observed in recent experiments. This density is significantly higher than that of Li intercalated graphite, making nanorope to be a promising candidate for anode material in battery applications.