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Theoretical Design of Lithium Chloride Superionic Conductors for All-Solid-State High-Voltage Lithium-Ion Batteries.
Park, Dongsu; Park, Haesun; Lee, Yongheum; Kim, Sang-Ok; Jung, Hun-Gi; Chung, Kyung Yoon; Shim, Joon Hyung; Yu, Seungho.
Afiliação
  • Park D; Center for Energy Storage Research, Korea Institute of Science and Technology, 5, Hwarang-ro 14-gil, Seongbuk-gu, Seoul 02792, Republic of Korea.
  • Park H; School of Mechanical Engineering, Korea University, 145 Anam-ro, Seongbuk-gu, Seoul 02841, Republic of Korea.
  • Lee Y; Materials Science Division, Argonne National Laboratory, 9700 S Cass Avenue, Lemont, Illinois 60439, United States.
  • Kim SO; Joint Center for Energy Storage Research (JCESR), Argonne National Laboratory, 9700 S Cass Avenue, Lemont, Illinois 60439, United States.
  • Jung HG; Center for Energy Storage Research, Korea Institute of Science and Technology, 5, Hwarang-ro 14-gil, Seongbuk-gu, Seoul 02792, Republic of Korea.
  • Chung KY; Division of Energy & Environment Technology, KIST School, Korea University of Science and Technology, Seoul 02792, Republic of Korea.
  • Shim JH; Center for Energy Storage Research, Korea Institute of Science and Technology, 5, Hwarang-ro 14-gil, Seongbuk-gu, Seoul 02792, Republic of Korea.
  • Yu S; Division of Energy & Environment Technology, KIST School, Korea University of Science and Technology, Seoul 02792, Republic of Korea.
ACS Appl Mater Interfaces ; 12(31): 34806-34814, 2020 Aug 05.
Article em En | MEDLINE | ID: mdl-32643369
ABSTRACT
The development of solid electrolytes (SEs) is a promising pathway to improve the energy density and safety of conventional Li-ion batteries. Several lithium chloride SEs, Li3MCl6 (M = Y, Er, In, and Sc), have gained popularity due to their high ionic conductivity, wide electrochemical window, and good chemical stability. This study systematically investigated 17 Li3MCl6 SEs to identify novel and promising lithium chloride SEs. Calculation results revealed that 12 Li3MCl6 (M = Bi, Dy, Er, Ho, In, Lu, Sc, Sm, Tb, Tl, Tm, and Y) were stable phase with a wide electrochemical stability window and excellent chemical stability against cathode materials and moisture. Li-ion transport properties were examined using bond valence site energy (BVSE) and ab initio molecular dynamics (AIMD) calculation. Li3MCl6 showed the lower migration energy barrier in monoclinic structures, while orthorhombic and trigonal structures exhibited higher energy barriers due to the sluggish diffusion along the two-dimensional path based on the BVSE model. AIMD results confirmed the slower ion migration along the 2D path, exhibiting lower ionic diffusivity and higher activation energy in orthorhombic and trigonal structures. For the further increase of ionic conductivity in monoclinic structures, Li-ion vacancy was formed by the substitution of M3+ with Zr4+. Zr-substituted phase (Li2.5M0.5Zr0.5Cl6, M = In, Sc) exhibited up to a fourfold increase in ionic conductivity. This finding suggested that the optimization of Li vacancy in the Li3MCl6 SEs could lead to superionic Li3MCl6 SEs.
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Texto completo: 1 Coleções: 01-internacional Base de dados: MEDLINE Tipo de estudo: Prognostic_studies Idioma: En Revista: ACS Appl Mater Interfaces Ano de publicação: 2020 Tipo de documento: Article

Texto completo: 1 Coleções: 01-internacional Base de dados: MEDLINE Tipo de estudo: Prognostic_studies Idioma: En Revista: ACS Appl Mater Interfaces Ano de publicação: 2020 Tipo de documento: Article