期刊
PHYSICAL REVIEW MATERIALS
卷 3, 期 2, 页码 -出版社
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevMaterials.3.025402
关键词
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资金
- US Department of Commerce, National Institute of Standards and Technology, Center for Hierarchical Materials Design (CHiMaD) [70NANB14H012]
- Department of Energy [DE-SC0015106]
- Center for Electrochemical Energy Science (CEES), an Energy Frontier Research Center (EFRC) - US Department of Energy, Office of Science, Office of Basic Energy Sciences [DE-AC02-06CH11357]
- Office of the Provost
- Office for Research, and Northwestern University Information Technology
- Office of Science of the US Department of Energy [DE-AC02-05CH11231]
- U.S. Department of Energy (DOE) [DE-SC0015106] Funding Source: U.S. Department of Energy (DOE)
In this work, we explore a set of new garnet oxide structures that can be used as an anode, cathode or solid-electrolyte in lithium-ion batteries (LIBs) using high-throughput density functional theory. We tested around 180 combinations of elemental substitutions for the dodecahedral X sites and octahedral Y sites in the Li(3)X(3)Y(2)O(12 )type garnet structure and identified 19 stable (i.e., on the convex hull) and 11 nearly stable (i.e., within 50 meV/atom of the convex hull) Li-3 garnets with respect to decomposition to other stable phases in the Open Quantum Materials Database in the respective four-dimensional Li-X-Y-O chemical spaces. Our high-throughput screening strategy allows us to elucidate rules for garnet stability in terms of the ionic radii of the constituent elements. We evaluated the electrochemical window of these new, stable/nearly stable Li-3-garnet compounds and classify each for potential applications as an anode, cathode, or solid-state electrolyte to be used in LIBs. Finally, Li+ ion diffusivity is calculated for the representative Li3Nd3W2O12 model system. The results we present here are expected to serve as a guideline for designing new garnet oxides for Li-ion battery applications.
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