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

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

研究成果: ジャーナルへの寄稿記事

8 引用 (Scopus)

抄録

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.

元の言語英語
記事番号e124709
ジャーナルJournal of the Physical Society of Japan
84
発行部数12
DOI
出版物ステータス出版済み - 12 15 2015

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electric batteries
cathodes
electric potential
plateaus
phase diagrams
absorption spectra
curves
products
x rays

All Science Journal Classification (ASJC) codes

  • Physics and Astronomy(all)

これを引用

Discharge reaction mechanisms in Na/FeS2 batteries : First-principles calculations. / Momida, Hiroyoshi; Kitajou, Ayuko; Okada, Shigeto; Yamashita, Tomoki; Oguchi, Tamio.

:: Journal of the Physical Society of Japan, 巻 84, 番号 12, e124709, 15.12.2015.

研究成果: ジャーナルへの寄稿記事

Momida, Hiroyoshi ; Kitajou, Ayuko ; Okada, Shigeto ; Yamashita, Tomoki ; Oguchi, Tamio. / Discharge reaction mechanisms in Na/FeS2 batteries : First-principles calculations. :: Journal of the Physical Society of Japan. 2015 ; 巻 84, 番号 12.
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