P-Cu alloy as anode materials for lithium ion batteries: a first-principles study

In this paper, based on the first principle method, the mechanism of lithium intercalation and deintercalation of P-Cu alloy as anode material of lithium-ion battery was studied. The results followed that the volume expansion coefficient of Li-P-Cu is small, 59.4650% for Li2PCu3 and 61.4071% for Li2 P2 Cu, indicating that the introduction of Cu can effectively inhibit the volume expansion of phosphorus. And PCu3 is superior to P2 Cu in terms of volume expansion coefficient and lithium intercalation formation energy and good conductivity.