Cluster-Inspired Design of High-Capacity Anode for Li-Ion Batteries

One of the greatest challenges in next-generation Li-ion batteries (LIB) is to develop high charge capacity anodes with long cycle life. Inspired by the experimental observation of a magic Ti 13 C 22 cluster and its layer-by-layer growth, we have constructed one-dimensional nanowires using Ti 9 C 13 clusters as well as those based on planar-tetracoordinate carbon-containing (ptC) Ti 8 C 12 metcar and TiC clusters with bulk cubic crystal structure. Using density functional theory and molecular dynamics we studied their energetic and thermal stability as well as their potential for LIB anode. The Ti 9 C 13 nanowire is found to be stable up to 2500 K and has a charge capacity five times larger than that of the graphite anode being used today. Furthermore, unlike silicon nanotube anode materials, the Ti 9 C 13 nanowire does not suffer from volume expansion/contraction during lithiation/delithiation processes.