| Summary: | This investigation calculated band structure, density of states, total charge density distribution and crystal performance of CoSn alloy anode embedding lithium, and examined the volume expansion and the formation energy. As well as the distinction of band structure of all alloys systems doped lithium atoms was discussed in comparison with CoSn alloy model. The results found that Li-absorption is feasible to generate new chemical bond with Sn atoms, but cannot combine with Co atoms associated with the higher inert chemically. Additionally, the study of volume expansion and formation energy doped lithium indicated that two lithium phases of Li2Co3Sn3 and Li3Co3Sn3 have the property of the smaller volume expansion, and the formation energy can be positive and low, which is beneficial for lithium and deintercalation, thereby improving cycle characteristics of CoSn alloy battery. Consequently, when 2-3 lithium is integrated in Co3Sn3 model, individuals may receive the best cycling performance and design new negative electrode material.
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