Effect of Li2MSiO4 (M = Mn, Fe, Co) mechanical properties on electrochemical properties [Li2MSiO4(M = Mn, Fe, Co)力学性能对电化学特性的影响]

作者：Zheng S.; Li W.; Jiang M.; Yan X.; Hou Y.^*; Tao X.

来源：Journal of Functional Materials, 2021, 52(6): 06084-06089.

DOI：10.3969/j.issn.1001-9731.2021.06.011

• Cathode material
• Deintercalation voltages
• First-principles calculations
• Li2MSiO4 (M=Mn, Fe, Co)
• Mechanical properties

Silicate cathode material Li2MSiO4 (M = Mn, Fe, Co) receives wide attention due to high theoretical capacity. However, the lack of electrochemical properties and cycle stability limit its further development. The effect of the mechanical properties of Li2MSiO4 (M = Mn, Fe, Co) system on its electrochemical properties is systematically studied by the first-principles calculations based on density functional theory within the generalized gradient approximation with Hubbard corrections (GGA+U). The calculation results suggest that the Li2MSiO4 (M = Mn, Fe, Co) show good toughness, especially Li2FeSiO4, which is consistent with the experimental report that Li2FeSiO4 has excellent cyclic stability. In addition, the study finds that Li2CoSiO4 has the highest Young's modulus E and Debye temperature θD, which is consistent with the experimental results of higher discharge voltage and Li+ difficult detachment from the Li2CoSiO4.

• 单位
  广西大学; 南昌航空大学