The potential of various nanocages in metal-ion batteries are examined to propose novel materials with higher e ciency. The gap energy (E HLG ), cohesive energy (E cohesive ) and adsorption energy (E adsorption ) of C 38 , F-C 38 , Cl-C 38 , Si 38 , F-Si 38 and Cl-Si 38 nanocages are calculated by theoretical methods. The interaction energy (E interaction ), cell voltage (V cell ) and theoretical capacity (C theory ) of C 38 , F-C 38 , Cl-C 38 , Si 38 , F-Si 38 , Cl-Si 38 nanocages in Li-ion batteries and Mg-ion batteries are calculated in gas phase and water. Results shown that the attaching of F and Cl can increase the E cohesive and stability of carbon and silicon nanocages. The silicon nanocages in Mg-ion battery and Li-ion battery have higher V cell and C theory than corresponding carbon nanocages. The Mgion batteries have higher V cell and C theory values than Li-ion batteries. Results shown that F and Cl attached to silicon nanocages (F-Si 38 and Cl-Si 38 ) have the highest V cell and C theory values in gas phase and water.
The potential of various nanocages in metal-ion batteries are examined to propose novel materials with higher efficiency. The gap energy (EHLG), cohesive energy (Ecohesive) and adsorption energy (Eadsorption) of C38, F-C38, Cl-C38, Si38, F-Si38 and Cl-Si38 nanocages are calculated by theoretical methods. The interaction energy (Einteraction), cell voltage (Vcell) and theoretical capacity (Ctheory) of C38, F-C38, Cl-C38, Si38, F-Si38, Cl-Si38 nanocages in Li-ion batteries and Mg-ion batteries are calculated in gas phase and water. Results shown that the attaching of F and Cl can increase the Ecohesive and stability of carbon and silicon nanocages. The silicon nanocages in Mg-ion battery and Li-ion battery have higher Vcell and Ctheory than corresponding carbon nanocages. The Mg-ion batteries have higher Vcell and Ctheory values than Li-ion batteries. Results shown that F and Cl attached to silicon nanocages (F-Si38 and Cl-Si38) have the highest Vcell and Ctheory values in gas phase and water.
This paper develops a coupling model of the relationship between chemical reaction, temperature and stress/strain for Li (Ni0.6Mn0.2Co0.2) O2 cathode materials. With the process of reaction, the concentration of electrolyte salt changes rapidly at the beginning of diffusion and tends to dynamic equilibrium. The concentration of electrolyte LiPF6 in electrode materials diffuses from bottom to top with the process of lithium intercalation. In the process of Li-ion intercalation, the temperature rise of porous electrode materials increases sharply at first, then decreases and then increases slowly. The rate of temperature rise in the cathode material increases with the temperature decreases. The volume of electrode material deformed with the expansion along the X-axis and the radial bending along the Y-axis. And the law of stress variation with time is consistent with the temperature-time curve. By the stress-strain distribution nephogram, it is found that the position where the maximum stress is located at the edge of the upper surface, and which is most vulnerable to failure.
The phase structure of the precursor is crucial for the microstructure evolution and stability of Ni-rich cathode materials. Using sodium lactate as a green complexing agent, cathode electrode materials with different phase structures and unique core–shell structures were prepared by the co-precipitation method in this study. The influence of the phase structure of the nickel-rich precursor on the cathode electrode materials was studied in depth. It was found that α-NCM811 had large interlayer spacing, which was beneficial for the diffusion of lithium ions. In contrast, β-NCM811 had smaller interlayer spacing, a good layered structure, and lower ion mixing, resulting in better cycling performance. The core–shell-αβ-NCM811 with α-NCM811 as the core and β-NCM811 as the shell was prepared by combining the advantages of the two different phases. The core–shell-αβ-NCM811 showed the highest discharge capacity of 158.7 mAh/g at 5 C and delivered excellent rate performance. In addition, the β-NCM811 shell structure with smaller layer spacing could prevent corrosion of the α-NCM811 core by the electrolyte. Thus, the capacity retention rate of the core–shell-αβ-NCM811 was still as high as 86.16% after 100 cycles.
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