Computational Screening of Anode Materials for Sodium-Ion Batteries
- Computational Screening of Anode Materials for Sodium-Ion Batteries
- 김상옥; 류승호; 최원창; 김형석
- Issue Date
- Journal of the Electrochemical Society
- VOL 166, NO 10-A1919
- Sodium-ion batteries are promising candidates for large scale stationary energy storage systems because of the low cost of Na. However, commercialized graphite anodes used in Li-ion batteries are not suitable for Na-ion batteries and the systematic exploration of anode materials remains challenging. In this study, high-throughput screeningwas performed to identify promising anode materials for use in Na-ion batteries. Alloying and conversion reactions of anode materials were examined using the Materials Project database. The calculations indicated that phosphides exhibited a favorable combination of high theoretical capacity and low reaction potential compared to oxides and sulfides. The computational screening results identified 44 promising anode materials with a high capacity (>500 mAh/g) and low reaction potential (<0.7 V). In particular, six phosphides, CaP3, CrP2, NiP2, VP2, CoP2, and GaP, exhibited high theoretical capacities of ∼1000 mAh/g with low reaction potentials of ∼0.3 V.
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