TY - JOUR
T1 - Discharge reaction mechanisms in Na/FeS2 batteries
T2 - First-principles calculations
AU - Momida, Hiroyoshi
AU - Kitajou, Ayuko
AU - Okada, Shigeto
AU - Yamashita, Tomoki
AU - Oguchi, Tamio
PY - 2015/12/15
Y1 - 2015/12/15
N2 - 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.
AB - 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.
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U2 - 10.7566/JPSJ.84.124709
DO - 10.7566/JPSJ.84.124709
M3 - Article
AN - SCOPUS:84956963584
VL - 84
JO - Journal of the Physical Society of Japan
JF - Journal of the Physical Society of Japan
SN - 0031-9015
IS - 12
M1 - e124709
ER -