Yu, Seungho Kim, Sang-Ok Kim, Hyung-Seok Choi, Wonchang 2024-01-19T20:01:45Z 2024-01-19T20:01:45Z 2021-09-02 2019-06 0013-4651 https://pubs.kist.re.kr/handle/201004/119942 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 similar to 1000 mAh/g with low reaction potentials of similar to 0.3 V. (c) 2019 The Electrochemical Society. English Electrochemical Society, Inc. Computational Screening of Anode Materials for Sodium-Ion Batteries Article 10.1149/2.0691910jes 1 Journal of the Electrochemical Society, v.166, no.10, pp.A1915 - A1919 Journal of the Electrochemical Society 166 10 A1915 A1919 N scie scopus 000470809700003 2-s2.0-85070508146 Electrochemistry Materials Science, Coatings & Films Electrochemistry Materials Science Article HIGH-PERFORMANCE ANODE NEGATIVE ELECTRODE 1ST PRINCIPLES HIGH-CAPACITY LITHIUM-ION LI NANOCOMPOSITES STABILITY INSERTION STORAGE