新型液态金属电池正极材料的探索研究

The use of liquid metal battery energy storage is a new type of electrochemical energy storage technology developed in recent years. It has the advantages of low cost and long life, and has broad application prospects in the field of large-scale energy storage. Conventional single-component cathode materials face problems such as high melting point and low voltage, while alloy materials offer new possibilities for liquid metal battery cathode materials. In this paper, molecular dynamics method was used to calculate a variety of metal and alloy materials (Bi, Sb, Te, Sn, Pb) suitable for liquid metal battery cathode materials. After multi-scale calculation and simulation, 30 binary and tenary alloys were firstly selected.Analysis of the formation energies of these alloy materials show that they were all negative. Theoretically, these 30 binary and ternary alloys can exist stably. Then, the positive electrode alloys with lower melting points (<500℃) were screened out, which were SnSb, HgTl, InBi, PbSb, HgIn, InTe, GaSb, AlSb, CdSnSb₂ and ZnSb. Finally, after further analysis of the state density of the alloy material, seven kinds of positive electrode alloys with strong ion transport ability were selected, namely, PbSb, HgIn, CdSnSb₂, ZnSnSb₂, InTe and SnTl₄Te₃. The open circuit voltages of the seven materials with lithium as the negative electrode were calculated.