Discharge reaction mechanisms in Na/FeS2 batteries: First-principles calculations

Hiroyoshi Momida, Ayuko Kitajou, Shigeto Okada, Tomoki Yamashita, Tamio Oguchi

Research output: Contribution to journalArticlepeer-review

10 Citations (Scopus)


We have studied microscopic discharge reaction mechanisms in Na/FeS2 batteries by first-principles calculations. The calculated Na-Fe-S phase diagram shows that the discharge reactions can proceed by converting 4Na and FeS2 into 2Na2S and Fe as a fully discharged state. As an intermediate discharge reaction, we find that NaxFeS2 (x ∼ 1.5) intermediate products can be generated in the cathode, giving two major plateaus in voltage-capacity curves. The calculated voltage-capacity characteristics and X-ray absorption spectra at S and Fe K-edges of Na-discharged FeS2 cathode materials are compared with experimental results, showing that theoretically determined reaction formulas can account for the experimental discharge reactions.

Original languageEnglish
Article numbere124709
Journaljournal of the physical society of japan
Issue number12
Publication statusPublished - Dec 15 2015

All Science Journal Classification (ASJC) codes

  • Physics and Astronomy(all)


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