Anomalous Lithium Adsorption Propensity of Monolayer Carbonaceous Materials: A Density Functional Study

摘要: Interaction between lithium and carbonaceous materials has gained a lot of importance in battery industry as an important source energy storage. The size, dimension, curvature chirality the are found to be very factors controlling sequential binding lithium. propensity monolayer been studied using Density functional theory (DFT). Structural energetical parameters complexes have analyzed through interaction energy, Mulliken population analysis spin density distribution. Spin odd Li doped systems reveals preferences for addition further atoms on surface. Upon analyzing armchair carbon nanotubes (A-CNTs) zigzag (Z-CNTs), it observed that external internal surfaces CNTs contrasting atoms. Internal surface is more feasible site adsorption than This current study provides fundamental understanding mechanism battery.