Ab Initio Study of Phosphorus Anodes for Lithium- and Sodium-Ion Batteries

By Martin Mayo, Kent J. Griffith, Chris J. Pickard, A. J. Morris. 2016

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Phosphorus has received recent attention in the context of high-capacity and high-rate anodes for lithium- and sodium-ion batteries. Here, we present a first-principles structure prediction study combined with NMR calculations, which gives us insights into its lithiation/sodiation process. We report a variety of new phases found by the ab initio random structure searching (AIRSS) and the atomic species swapping methods. Of particular interest, a stable Na5P4–C2/m structure and locally stable structures found less than 10 meV/f.u. from the convex hull such as Li4P3–P212121, NaP5–Pnma, and Na4P3–Cmcm. The mechanical stability of Na5P4–C2/m and Li4P3–P212121 has been studied by first-principles phonon calculations. We have calculated average voltages, which suggest that black phosphorus (BP) can be considered as a safe anode in lithium-ion batteries due to its high lithium insertion voltage, 1.5 V; moreover, BP exhibits a relatively low theoretical volume expansion compared with other intercalation anodes, 2...

Subfields: Electrical and Electronic Engineering, Industrial and Manufacturing Engineering

View Paper: https://www.semanticscholar.org/paper/4d9572becabbe200e655fb5a219e8e8736d579b4