Computational screening of anode materials for sodium-ion batteries

Seungho Yu, Sang Ok Kim, Hyung Seok Kim, Wonchang Choi

Research output: Contribution to journalArticlepeer-review

6 Citations (Scopus)


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 screening was 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.

Original languageEnglish
Pages (from-to)A1915-A1919
JournalJournal of the Electrochemical Society
Issue number10
Publication statusPublished - 2019
Externally publishedYes

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Renewable Energy, Sustainability and the Environment
  • Surfaces, Coatings and Films
  • Electrochemistry
  • Materials Chemistry

Fingerprint Dive into the research topics of 'Computational screening of anode materials for sodium-ion batteries'. Together they form a unique fingerprint.

Cite this