Molecular Dynamics Study of Lithium Intercalation into -OH Functionalized Carbon Nanotube Bundle

The influence of hydroxyl group (-OH) on carbon nanotube (CNT) interacting with lithium ions have been investigated via ab initio molecular dynamic (MD) simulations. Compared with the pure CNT, a higher efficiency has been observed for lithium ions intercalating into CNT-OH bundle. At lower lithium ions density and CNT bundle density, CNT-OH exhibits a higher intercalation efficiency than the pristine and ammonium functionalized CNTs. As the increasing of lithium ions densities and CNT bundle densities, lithium ions tend to intercalate into the interlayer between CNT-OH tubes instead of the interior of CNT-OH tubes. We also observe the destruction of hydroxyl groups during the intercalation of lithium ions into interlayer of CNT-OH bundle. It is therefore suggested that eliminating the intercalation of lithium ions into interlayer between tubes is important for the design of lithium ion batteries.