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

Abstract In this paper, based on first-principle plane wave method, P-Fe alloy interphases were studied as anode materials for lithium ion batteries. The results show that the incorporation of Fe can effectively reduce the lithium intercalation potential of P-Fe, improve the conductivity of P, and provide more lithium intercalation gap positions to enhance the specific capacity of the P-Fe alloy anode materials.