Lithiation process and energy barrier 600 500 400 300 四 200 Site A:in the octahedral center of 100 oxygen,AE=oi ghowt Site B:in the lattice channel of spinel,AE 0 =0.41eV; Site C:in the "cage"consisting of four Co The diffusion pathway of one Li atom in atoms and four O atoms,AE=2.67 eV. ZnCo,O,is along A-B-A
The diffusion pathway of one Li atom in ZnCo2O4 is along A-B-A. Lithiation process and energy barrier Site A: in the octahedral center of oxygen, ΔE = 0; Site B: in the lattice channel of spinel, ΔE = 0.41 eV; Site C: in the “cage” consisting of four Co atoms and four O atoms, ΔE = 2.67 eV
The Structural Stability of Li ZnCo,O n=0.125 n=0.25 n=1 n=2 n=8 n=9 ● △V=-15% Li atoms prefer to occupy the center of the octahedron that consists of six oxygen atoms △V=-19% △V=-130% --18o04 For n>1,the structures of LinZnCo,O.system are unstable
n n = 1 n = 2 n = 8 n n = 16 n = 64 n = 72 Li atoms prefer to occupy the center of the octahedron that consists of six oxygen atoms. For n > 1, the structures of LinZnCo2O4 system are unstable. n＝ 0.125 n＝ 0.25 n＝ 1 n＝ 2 n＝ 8 n＝ 9 ΔV = ~15% ΔV = ~19% ΔV = ~130% ΔV = ~180% The Structural Stability of LinZnCo2O4