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Lithium Oxide Superionic Conductors Inspired by Garnet and NASICON Structures
- Source :
- Advanced Energy Materials. 11:2101437
- Publication Year :
- 2021
- Publisher :
- Wiley, 2021.
-
Abstract
- Author(s): Xiao, Y; Jun, KJ; Wang, Y; Miara, LJ; Tu, Q; Ceder, G | Abstract: The key component in lithium solid-state batteries (SSBs) is the solid electrolyte composed of lithium superionic conductors (SICs). Lithium oxide SICs offer improved electrochemical and chemical stability compared with sulfides, and their recent advancements have largely been achieved using materials in the garnet- and NASICON (sodium superionic conductor)- structured families. In this work, using the ion-conduction mechanisms in garnet and NASICON as inspiration, a common pattern of an “activated diffusion network” and three structural features that are beneficial for superionic conduction: a 3D percolation Li diffusion network, short distances between occupied Li sites, and the “homogeneity” of the transport path are identified. A high-throughput computational screening is performed to search for new lithium oxide SICs that share these features. From this search, seven candidates are proposed exhibiting high room-temperature ionic conductivity evaluated using ab initio molecular dynamics simulations. Their structural frameworks including spinel, oxy-argyrodite, sodalite, and LiM(SeO3)2 present new opportunities for enriching the structural families of lithium oxide SICs.
- Subjects :
- Materials science
Renewable Energy, Sustainability and the Environment
Spinel
chemistry.chemical_element
Electrolyte
engineering.material
chemistry.chemical_compound
Crystallography
chemistry
Fast ion conductor
Sodalite
engineering
Ionic conductivity
General Materials Science
Lithium
Chemical stability
Lithium oxide
Subjects
Details
- ISSN :
- 16146840 and 16146832
- Volume :
- 11
- Database :
- OpenAIRE
- Journal :
- Advanced Energy Materials
- Accession number :
- edsair.doi...........ad9abd3b26064b431e4d412d6d9ac191