Tight-binding quantum chemical molecular dynamics study of cathode materials for lithium secondary battery

Ken Suzuki; Yoshinori Kuroiwa; Seiichi Takami; Momoji Kubo; Akira Miyamoto; Akira Imamura

doi:10.1016/S0167-2738(02)00310-7

Tight-binding quantum chemical molecular dynamics study of cathode materials for lithium secondary battery

Ken Suzuki, Yoshinori Kuroiwa, Seiichi Takami, Momoji Kubo, Akira Miyamoto, Akira Imamura

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

24 Citations (Scopus)

Abstract

Our tight-binding quantum chemical molecular dynamics (TBMD) program was applied to the investigation of the structural and electronic properties of Li_xMn₂O₄. The calculated lattice constants of the LiMn₂O₄ and λ-MnO₂ were 8.17 and 8.08 Å, respectively, which are in good agreement with experimental results. The electronic analysis showed that the manganese atoms in the LiMn₂O₄ were separated into two groups based on their electronic states, which correspond to Mn³⁺ and Mn⁴⁺. We calculated the average potential for the reaction of Li+Mn₂O₄ → LiMn₂O₄ and obtained the average potential of 4.2 V. The experimental value of the potential is approximately 4.0 V, indicating that our program is a powerful tool to predict the potential of various materials, as well as their atomistic and electronic structures.

Original language	English
Pages (from-to)	273-277
Number of pages	5
Journal	Solid State Ionics
Volume	152-153
DOIs	https://doi.org/10.1016/S0167-2738(02)00310-7
Publication status	Published - 2002 Dec 1

Keywords

Cathode materials
LiMnO
Lithium secondary battery
Tight-binding quantum molecular dynamics

ASJC Scopus subject areas

Chemistry(all)
Materials Science(all)
Condensed Matter Physics

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10.1016/S0167-2738(02)00310-7

Cite this

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title = "Tight-binding quantum chemical molecular dynamics study of cathode materials for lithium secondary battery",

abstract = "Our tight-binding quantum chemical molecular dynamics (TBMD) program was applied to the investigation of the structural and electronic properties of LixMn2O4. The calculated lattice constants of the LiMn2O4 and λ-MnO2 were 8.17 and 8.08 {\AA}, respectively, which are in good agreement with experimental results. The electronic analysis showed that the manganese atoms in the LiMn2O4 were separated into two groups based on their electronic states, which correspond to Mn3+ and Mn4+. We calculated the average potential for the reaction of Li+Mn2O4 → LiMn2O4 and obtained the average potential of 4.2 V. The experimental value of the potential is approximately 4.0 V, indicating that our program is a powerful tool to predict the potential of various materials, as well as their atomistic and electronic structures.",

keywords = "Cathode materials, LiMnO, Lithium secondary battery, Tight-binding quantum molecular dynamics",

author = "Ken Suzuki and Yoshinori Kuroiwa and Seiichi Takami and Momoji Kubo and Akira Miyamoto and Akira Imamura",

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doi = "10.1016/S0167-2738(02)00310-7",

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T1 - Tight-binding quantum chemical molecular dynamics study of cathode materials for lithium secondary battery

AU - Suzuki, Ken

AU - Kuroiwa, Yoshinori

AU - Takami, Seiichi

AU - Kubo, Momoji

AU - Miyamoto, Akira

AU - Imamura, Akira

PY - 2002/12/1

Y1 - 2002/12/1

N2 - Our tight-binding quantum chemical molecular dynamics (TBMD) program was applied to the investigation of the structural and electronic properties of LixMn2O4. The calculated lattice constants of the LiMn2O4 and λ-MnO2 were 8.17 and 8.08 Å, respectively, which are in good agreement with experimental results. The electronic analysis showed that the manganese atoms in the LiMn2O4 were separated into two groups based on their electronic states, which correspond to Mn3+ and Mn4+. We calculated the average potential for the reaction of Li+Mn2O4 → LiMn2O4 and obtained the average potential of 4.2 V. The experimental value of the potential is approximately 4.0 V, indicating that our program is a powerful tool to predict the potential of various materials, as well as their atomistic and electronic structures.

AB - Our tight-binding quantum chemical molecular dynamics (TBMD) program was applied to the investigation of the structural and electronic properties of LixMn2O4. The calculated lattice constants of the LiMn2O4 and λ-MnO2 were 8.17 and 8.08 Å, respectively, which are in good agreement with experimental results. The electronic analysis showed that the manganese atoms in the LiMn2O4 were separated into two groups based on their electronic states, which correspond to Mn3+ and Mn4+. We calculated the average potential for the reaction of Li+Mn2O4 → LiMn2O4 and obtained the average potential of 4.2 V. The experimental value of the potential is approximately 4.0 V, indicating that our program is a powerful tool to predict the potential of various materials, as well as their atomistic and electronic structures.

KW - Cathode materials

KW - LiMnO

KW - Lithium secondary battery

KW - Tight-binding quantum molecular dynamics

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DO - 10.1016/S0167-2738(02)00310-7

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VL - 152-153

SP - 273

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JO - Solid State Ionics

JF - Solid State Ionics

ER -

Tight-binding quantum chemical molecular dynamics study of cathode materials for lithium secondary battery

Abstract

Keywords

ASJC Scopus subject areas

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