TY - JOUR
T1 - First-Principles Study of Na-Ion Battery Performance and Reaction Mechanism of Tin Sulfide as Negative Electrode
AU - Kotaka, Hiroki
AU - Momida, Hiroyoshi
AU - Kitajou, Ayuko
AU - Okada, Shigeto
AU - Oguchi, Tamio
N1 - Funding Information:
This work was partially supported by the Elements Strategy Initiative for Catalysts and Batteries (ESICB) of the Ministry of Education, Culture, Sports, Science, and Technology (MEXT). The computation in this work was partly carried out using the facilities of the Supercomputer Center, Institute for Solid State Physics, University of Tokyo. T.O. acknowledges a support by JSPS KAKENHI Grant Number JP16H02267.
Publisher Copyright:
© 2019 The Chemical Society of Japan & Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim
PY - 2019/4
Y1 - 2019/4
N2 - We study the Na-ion battery characteristics of SnS as a negative electrode by first-principles calculations. From energy analyses, we clarify the discharge reaction process of the Na/SnS half-cell system. We show a phase diagram of Na−Sn−S ternary systems by constructing convex-hull curves, and show a possible reaction route considering intermediate products in discharge reactions. Voltage-capacity curves are calculated based on the Na−SnS reaction path that is obtained from the ternary phase diagram. It is found that the conversion reactions and subsequently the alloying reactions proceed in the SnS electrode, contributing to its high capacity compared with the metallic Sn electrode, in which only the alloying reactions progresses stepwise. To verify the calculated reaction process, x-ray absorption spectra (XAS) are calculated and compared with experimental XAS at S K-edge, showing meaningful XAS changes associated with Na 2 S and SnS in discharged and charged states, respectively.
AB - We study the Na-ion battery characteristics of SnS as a negative electrode by first-principles calculations. From energy analyses, we clarify the discharge reaction process of the Na/SnS half-cell system. We show a phase diagram of Na−Sn−S ternary systems by constructing convex-hull curves, and show a possible reaction route considering intermediate products in discharge reactions. Voltage-capacity curves are calculated based on the Na−SnS reaction path that is obtained from the ternary phase diagram. It is found that the conversion reactions and subsequently the alloying reactions proceed in the SnS electrode, contributing to its high capacity compared with the metallic Sn electrode, in which only the alloying reactions progresses stepwise. To verify the calculated reaction process, x-ray absorption spectra (XAS) are calculated and compared with experimental XAS at S K-edge, showing meaningful XAS changes associated with Na 2 S and SnS in discharged and charged states, respectively.
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U2 - 10.1002/tcr.201800167
DO - 10.1002/tcr.201800167
M3 - Article
AN - SCOPUS:85063991266
VL - 19
SP - 811
EP - 816
JO - Chemical Record
JF - Chemical Record
SN - 1527-8999
IS - 4
ER -