Curvature-induced condensation of lithium confined inside single-walled carbon nanotubes: First-principles calculations

Insights into the ultrahigh gas separation efficiency of Lithium doped carbon nanotube membrane using carrier-facilitated transport mechanism

“…A single Li atom sitting above the hollow site of a (8,8) CNT internal surface has a binding potential of 2 eV at a distance of 1.8 Å (Fig. S1b), agreeing reasonably with previous results of 1.7-2.1 eV [24,36,37]. The deviation indeed originates from the different diameters of CNTs adopted in other studies, where the curvature of CNTs plays a role in the binding energy of Li-CNT.…”

“…2). The binding energy at site p has a relatively small value of 1.81 eV, correlating to a diffusion barrier of 0.16 eV, in line with previous DFT results of 0.08-0.18 eV [24,36,40] and [41], and experimental estimation of 0.39 eV [10]. Given the reasonable deviation attributed to the use of slightly different CNT structures, all the calculated energy barriers show sufficiently small values that well support the assessment of a rapid Li diffusion in CNT.…”

“…The number of unit cells is 4. The results are compared with calculation data from Khantha et al[24], Zhao et al[36], and Udomvech et al[37].…”

Nanostructured anode materials for lithium-ion batteries: principle, recent progress and future perspectives

“…31,32 As for the charge transfer direction, research has shown that lithium ions tend to diffuse along the axial direction as opposed to the radial direction. 33 It has also been demonstrated that the diameter of CNTs is a key factor in their capacity for charge transfer. 32 The length of the CNTs is another factor-short nanotubes help Li + insertion/ de-insertion while longer CNTs hinder lithium ion diffusion.…”

Advances in Lithium-Ion Battery Technology Based on Functionalized Carbon Nanotubes for Electrochemical Energy Storage

“…In the case of MWNTs, Li-ion intercalation can occur between the layers and, similarly, in SWNTs this can happen in the interstitial sites formed during the close-packed bundles [19,20,110,114,[125][126][127][128][129][130][131]. There are reports of curvature-induced lithium condensation inside the core of CNTs [132,133]. This effect shows a linear dependence with diameter of CNTs, which means that the capacity can be improved with large-diameter CNTs.…”