Matches in SemOpenAlex for { <https://semopenalex.org/work/W4320176116> ?p ?o ?g. }
- W4320176116 endingPage "232720" @default.
- W4320176116 startingPage "232720" @default.
- W4320176116 abstract "All-solid-state lithium metal batteries (ASSLMBs) with high energy density and ensured safety have been regarded as leading candidates for next-generation energy storage systems. However, many issues of solid-state electrolytes (SSEs) still remain to be conquered. Recently, density functional theory (DFT) calculations have been conducted to explore fundamental properties of the SSEs and reveal the relationship between the structure/composition and intrinsic properties of target materials. In addition, high-throughput screening enables the rapid identification of fast Li-ion conductors based on the features quantified by DFT, making the search for novel SSE materials being convenient. The present review aims to provide insight into the contribution of DFT calculation in developing the SSE materials. A brief overview of the development of DFT will be first described. Then, the role of DFT approach in gaining insight into the intrinsic properties of SSEs, such as structural stability, electrochemical stability, and Li-ion transport mechanism, is highlighted. At last, the progress of high -throughput DFT calculation in screening new SSEs materials is summarized considering the combination of DFT and machine learning (ML) will accelerate fundamental exploration. This present review aims to arouse the interest of theoretical approach in developing novel SSEs for high-performance energy storage systems." @default.
- W4320176116 created "2023-02-13" @default.
- W4320176116 creator A5006903977 @default.
- W4320176116 creator A5037634880 @default.
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- W4320176116 creator A5040331594 @default.
- W4320176116 creator A5042182582 @default.
- W4320176116 creator A5045358041 @default.
- W4320176116 creator A5045682473 @default.
- W4320176116 creator A5048007050 @default.
- W4320176116 creator A5052287583 @default.
- W4320176116 creator A5063003097 @default.
- W4320176116 creator A5076118607 @default.
- W4320176116 date "2023-03-01" @default.
- W4320176116 modified "2023-10-01" @default.
- W4320176116 title "Recent progress of theoretical research on inorganic solid state electrolytes for Li metal batteries" @default.
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