The Theoretical Research On The Anode Materials Of Energy Storage Battery Based On Antimonene

Antimonene,as a new two-dimensional material after graphene and phosphorene,has excellent application potential in storage lithium ion batteries and storage sodium ion batteries.Based on density functional theory(DFT),the adsorption properties of Li atom and Na atom adsorbed by antimonene were studied in this paper.When studying the adsorption of a single Li atom on antimonene,firstly,we choose different positions of adsorption and the system can analysis the position of optimal adsorption,the distance of Li atom and the nearby Sb atoms after adsorption,the system’s energy band,density of states and charges transfer situation,it is concluded that a single Li atom in the valley of antimonene is the optimal adsorption position,also is in the center of the top three Sb atoms,on the upper of a underlying Sb atom,the energy band of Li atom is 1.69 eV,and the distance between Li atom and the nearby Sb atoms after adsorption is 2.81 A,the electronic of Li atom transfers to the surrounding Sb atoms.It can be seen from the energy band that after the adsorption of Li atom on antimonene,Fermi energy level rises into the conduction band,which is similar to metal property.According to the state density,p electron states of Sb atom and p and s electron states of Li atom are hybridized to peak.The lattice structure and electronic structure of antimonene changed greatly when several Li atoms were adsorbed.NEB calculation shows that the diffusion barrier of Li atom on the surface of antimonene is 0.07 eV,and a lower barrier is benificial to improving the charging and discharging rate.When studying the adsorption of Na atom on antimonene,after similar research on the adsorption of single Na atom on antimonene,the optimal position is valley,the energy band of Na atom is 1.21 eV,smaller than that of Li atom,and the bigger the energy band,the system is more stable,shows that the adsorption of Na atom is less stable than that of Li atom,Na atom loses electronic,and the distance between Na atom and the nearby Sb atoms after adsorption is 2.95 A,which is bigger than that of Li atom;however,the change of the energy band and state density of the adsorption of Na atom is similar to the results of the adsorbed Li atoms.Moreover,after increasing the number of the adsorption of Na atoms,the structure was disordered,which is due to the strong interaction between Na atoms and Sb atoms.