Biased interface between solid ion conductor LiBH4 and lithium metal: A first principles molecular dynamics study

Tamio Ikeshoji; Yasunobu Ando; Minoru Otani; Eiji Tsuchida; Shigeyuki Takagi; Motoaki Matsuo; Shin Ichi Orimo

doi:10.1063/1.4823503

Biased interface between solid ion conductor LiBH₄ and lithium metal: A first principles molecular dynamics study

Tamio Ikeshoji, Yasunobu Ando, Minoru Otani, Eiji Tsuchida, Shigeyuki Takagi, Motoaki Matsuo, Shin Ichi Orimo

Research output: Contribution to journal › Article › peer-review

12 Citations (Scopus)

Abstract

We use first-principles molecular dynamics to study the electrochemical solid-solid interface between lithium metal and lithium electrolyte LiBH ₄. An external bias is applied by using an effective screening medium. We observe large polarization in the LiBH₄, because the lithium cations in LiBH₄ are shifted more on one side of the double-well potential of Li⁺. This results in a large potential drop in the interface region and a large double-layer capacity corresponding to ca. 70 μF/cm². H-coordination to the Li atoms plays an important role in the charge-transfer reaction and ion transfer.

Original language	English
Article number	133903
Journal	Applied Physics Letters
Volume	103
Issue number	13
DOIs	https://doi.org/10.1063/1.4823503
Publication status	Published - 2013 Sep 23

ASJC Scopus subject areas

Physics and Astronomy (miscellaneous)

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10.1063/1.4823503

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Biased interface between solid ion conductor LiBH₄ and lithium metal : A first principles molecular dynamics study. / Ikeshoji, Tamio; Ando, Yasunobu; Otani, Minoru; Tsuchida, Eiji; Takagi, Shigeyuki; Matsuo, Motoaki; Orimo, Shin Ichi.

In: Applied Physics Letters, Vol. 103, No. 13, 133903, 23.09.2013.

Research output: Contribution to journal › Article › peer-review

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abstract = "We use first-principles molecular dynamics to study the electrochemical solid-solid interface between lithium metal and lithium electrolyte LiBH 4. An external bias is applied by using an effective screening medium. We observe large polarization in the LiBH4, because the lithium cations in LiBH4 are shifted more on one side of the double-well potential of Li+. This results in a large potential drop in the interface region and a large double-layer capacity corresponding to ca. 70 μF/cm2. H-coordination to the Li atoms plays an important role in the charge-transfer reaction and ion transfer.",

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AU - Ikeshoji, Tamio

AU - Ando, Yasunobu

AU - Otani, Minoru

AU - Tsuchida, Eiji

AU - Takagi, Shigeyuki

AU - Matsuo, Motoaki

AU - Orimo, Shin Ichi

N1 - Funding Information: The numerical calculations were performed on the supercomputer Hitachi SR16000K at the Institute for Materials Research, Tohoku University. This work was supported in part by the Funding Program for Next Generation World-Leading Researchers (GR008). Copyright: Copyright 2013 Elsevier B.V., All rights reserved.

PY - 2013/9/23

Y1 - 2013/9/23

N2 - We use first-principles molecular dynamics to study the electrochemical solid-solid interface between lithium metal and lithium electrolyte LiBH 4. An external bias is applied by using an effective screening medium. We observe large polarization in the LiBH4, because the lithium cations in LiBH4 are shifted more on one side of the double-well potential of Li+. This results in a large potential drop in the interface region and a large double-layer capacity corresponding to ca. 70 μF/cm2. H-coordination to the Li atoms plays an important role in the charge-transfer reaction and ion transfer.

AB - We use first-principles molecular dynamics to study the electrochemical solid-solid interface between lithium metal and lithium electrolyte LiBH 4. An external bias is applied by using an effective screening medium. We observe large polarization in the LiBH4, because the lithium cations in LiBH4 are shifted more on one side of the double-well potential of Li+. This results in a large potential drop in the interface region and a large double-layer capacity corresponding to ca. 70 μF/cm2. H-coordination to the Li atoms plays an important role in the charge-transfer reaction and ion transfer.

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Biased interface between solid ion conductor LiBH₄ and lithium metal: A first principles molecular dynamics study

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