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Expandable Li Percolation Network: The Effects of Site Distortion in Cation-Disordered Rock-Salt Cathode Material.
Sun, Yujian; Jiao, Sichen; Wang, Junyang; Zhang, Yuanpeng; Liu, Jue; Wang, Xuelong; Kang, Le; Yu, Xiqian; Li, Hong; Chen, Liquan; Huang, Xuejie.
Afiliación
  • Sun Y; Beijing Frontier Research Center on Clean Energy, Institute of Physics, Chinese Academy of Sciences, Beijing 100190, China.
  • Jiao S; Center of Materials Science and Optoelectronics Engineering, University of Chinese Academy of Sciences, Beijing 100049, China.
  • Wang J; Beijing Frontier Research Center on Clean Energy, Institute of Physics, Chinese Academy of Sciences, Beijing 100190, China.
  • Zhang Y; Center of Materials Science and Optoelectronics Engineering, University of Chinese Academy of Sciences, Beijing 100049, China.
  • Liu J; Beijing Frontier Research Center on Clean Energy, Institute of Physics, Chinese Academy of Sciences, Beijing 100190, China.
  • Wang X; Center of Materials Science and Optoelectronics Engineering, University of Chinese Academy of Sciences, Beijing 100049, China.
  • Kang L; Neutron Scattering Division, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831, United States.
  • Yu X; Neutron Scattering Division, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831, United States.
  • Li H; Beijing Frontier Research Center on Clean Energy, Institute of Physics, Chinese Academy of Sciences, Beijing 100190, China.
  • Chen L; Institute of High Energy Physics, Chinese Academy of Sciences, Beijing 100049, China.
  • Huang X; Spallation Neutron Source Science Centre, Dongguan 523803, China.
J Am Chem Soc ; 145(21): 11717-11726, 2023 May 31.
Article en En | MEDLINE | ID: mdl-37196223
Cation-disordered rock-salt (DRX) materials receive intensive attention as a new class of cathode candidates for high-capacity lithium-ion batteries (LIBs). Unlike traditional layered cathode materials, DRX materials have a three-dimensional (3D) percolation network for Li+ transportation. The disordered structure poses a grand challenge to a thorough understanding of the percolation network due to its multiscale complexity. In this work, we introduce the large supercell modeling for DRX material Li1.16Ti0.37Ni0.37Nb0.10O2 (LTNNO) via the reverse Monte Carlo (RMC) method combined with neutron total scattering. Through a quantitative statistical analysis of the material's local atomic environment, we experimentally verified the existence of short-range ordering (SRO) and uncovered an element-dependent behavior of transition metal (TM) site distortion. A displacement from the original octahedral site for Ti4+ cations is pervasive throughout the DRX lattice. Density functional theory (DFT) calculations revealed that site distortions quantified by the centroid offsets could alter the migration barrier for Li+ diffusion through the tetrahedral channels, which can expand the previously proposed theoretical percolating network of Li. The estimated accessible Li content is highly consistent with the observed charging capacity. The newly developed characterization method here uncovers the expandable nature of the Li percolation network in DRX materials, which may provide valuable guidelines for the design of superior DRX materials.
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Texto completo: 1 Colección: 01-internacional Base de datos: MEDLINE Idioma: En Revista: J Am Chem Soc Año: 2023 Tipo del documento: Article País de afiliación: China Pais de publicación: Estados Unidos
Texto completo
Añadir a Mi BVS
Imprimir
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Texto completo: 1 Colección: 01-internacional Base de datos: MEDLINE Idioma: En Revista: J Am Chem Soc Año: 2023 Tipo del documento: Article País de afiliación: China Pais de publicación: Estados Unidos