Ab initio investigations of lithium diffusion in carbon nanotube systems

An analysis of lithium diffusion in carbon nanotube systems using ab initio investigations was performed. A multigrid code with a real-space grid was used to perform the ab initio density functional-based calculations. It was observed that the capacity of Li-ion batteries improved using Li-nanotube systems in nanotube exteriors and interiors. It was also suggested that damaging the nanotube ropes using chemical or mechanical means superior material for electrochemical storage can be obtained.