Adsorption and transport properties of lithium ions in covalent organic framework/graphene composites
The adsorption and transport properties of lithium ions(Li+)in covalent organic framework(COF)/graphene(G)composites(COF@G)were investigated using molecular simulations.The adsorption sites and sequence of Li+were defined,and the corresponding adsorption energy was determined together with the apparent change in the morphology of COF@G.Additionally,the internal π-π stacking interactions and COF-G and Li+-G distances were calculated.When the saturated adsorption state was attained,the volumetric change rate of COF@G was lower than 25%,and the average voltage re-mained above 3.20 V.Under the same conditions,Li+exhibited the highest conductivity on the outer surface of G.These results provide a theoretical basis for the practical appli-cations of these systems.
covalent organic framework(COF)graphene(G)lithium ion(Li+)ad-sorption and transportmolecular simulation