First-principles Calculation Of Lithium Adsorption And Diffusion On Silicene

Based on Density Functional Theory, the lithium atom adsorption anddissociation on silicene are studied in this thesis.We first study the geometry and electronic of silicene by using the first-principlesmethod. Then we study the adsorption and diffusion of lithium on silicene. It is foundthat the adsorption energy (2.452-2.905eV) of Li adsorbing on silicene is significantlylarger than that of Li adsorbing on graphene（0.6-1.3eV）. With the increasing conc-entration of adsorbed Li atoms, the adsorption energy also increases. we calculate thecharge density difference for the systems of Li1S-i18and Li18Si18C, and we discussthese phenomena. we employ the climbing image nudged elastic band (CINEB) meth-od to evaluate the energy barrier of Li to Li1Si18and Li17Si18T. At last, we conformatethe model of Li18Si18-C, in order to explain the lithium adsorption mechanism. Theseindicate that the silicene is a suitable material for future anodes of LIBs.