First principles study of structure and lithium storage in inorganic nanotubes

[摘要] (cont.) The activation barrier for lithium diffusion increases with decreasing radius whether Li is outside or inside the nanotube while the barrier decreases in either case for MoS 2. When the stacking is disordered the lithium voltage and activation barrier between TiS2 layers decreases, although the decrease in voltage is not as large as the decrease in activation barrier because the stable lithium site changes from the octahedral site to the tetrahedral site at some stacking arrangements.

[发布机构] Massachusetts Institute of Technology