Matches in SemOpenAlex for { <https://semopenalex.org/work/W4304013897> ?p ?o ?g. }
- W4304013897 endingPage "123643" @default.
- W4304013897 startingPage "123643" @default.
- W4304013897 abstract "The next-generation solid-state batteries need safe and efficient solid-state electrolytes. However, the conventional solid-state electrolytes materials often suffer from low ionic conductivity. The emerging anti-perovskites are potential solid electrolytes materials for their rich cations and tunable crystal structure. Here, the first-principles density functional theory (DFT) calculations are employed to investigate the stability, electronic properties, elastic constants and the ions migration of sodium-rich anti-perovskite Na3SA (A = AlF4¯, ClO4¯, ICl4¯, IO4¯). Calculations show that the clusters substitution at anion position A of Na3SA displays larger band gap and faster Na ion transport than that of halogen anions (e.g., Cl, Br, I). Among them, the band gaps of Na3SAlF4 and Na3SClO4 exceed 3.5 eV, which indicates their excellent electrochemical stability. The AlF4¯ cluster exhibits high sodium ion conductivity (6.55 × 10-2 S cm-1), low activation energy (0.19 eV) and small migration barrier (0.46 eV) according to the ab initio molecular dynamics (AIMD) simulations and transition states study. Molecular dynamics simulations suggest that the enhanced ionic conductivity is due to the rotation of cluster ions which promotes the migration of sodium ions; moreover, the large volume created by anion clusters leads to larger lattices which is also benefit for fast ion transport. Therefore, this work designs Na-rich anti-perovskite with high ionic conductivity by substitution of anion clusters and also provides the Na ion transport mechanism for reference in solid-state electrolytes." @default.
- W4304013897 created "2022-10-10" @default.
- W4304013897 creator A5011110323 @default.
- W4304013897 creator A5037901682 @default.
- W4304013897 creator A5040530717 @default.
- W4304013897 creator A5042546037 @default.
- W4304013897 creator A5064797445 @default.
- W4304013897 creator A5074070055 @default.
- W4304013897 creator A5087622816 @default.
- W4304013897 creator A5087970810 @default.
- W4304013897 date "2022-12-01" @default.
- W4304013897 modified "2023-10-17" @default.
- W4304013897 title "Theoretical design of Na-rich anti-perovskite as solid electrolyte: The effect of cluster anion in stability and ionic conductivity" @default.
- W4304013897 cites W1926252740 @default.
- W4304013897 cites W2008922772 @default.
- W4304013897 cites W2317112787 @default.
- W4304013897 cites W2322684643 @default.
- W4304013897 cites W2324167872 @default.
- W4304013897 cites W2330625839 @default.
- W4304013897 cites W2416336781 @default.
- W4304013897 cites W2589750097 @default.
- W4304013897 cites W2761651493 @default.
- W4304013897 cites W2767419803 @default.
- W4304013897 cites W2775145325 @default.
- W4304013897 cites W2783447925 @default.
- W4304013897 cites W2892806165 @default.
- W4304013897 cites W2903624516 @default.
- W4304013897 cites W2903786919 @default.
- W4304013897 cites W2909118563 @default.
- W4304013897 cites W2923568671 @default.
- W4304013897 cites W2946846073 @default.
- W4304013897 cites W2965190174 @default.
- W4304013897 cites W2979287064 @default.
- W4304013897 cites W2987090347 @default.
- W4304013897 cites W2999434827 @default.
- W4304013897 cites W3009338855 @default.
- W4304013897 cites W3010890932 @default.
- W4304013897 cites W3039724988 @default.
- W4304013897 cites W3082092619 @default.
- W4304013897 cites W3091387408 @default.
- W4304013897 cites W3124257822 @default.
- W4304013897 cites W3124677519 @default.
- W4304013897 cites W3154735830 @default.
- W4304013897 cites W3158214344 @default.
- W4304013897 cites W3178836041 @default.
- W4304013897 cites W3182571434 @default.
- W4304013897 cites W4200464682 @default.
- W4304013897 cites W4206917097 @default.
- W4304013897 cites W4210567147 @default.
- W4304013897 cites W4220914134 @default.
- W4304013897 cites W4224219201 @default.
- W4304013897 cites W4283276134 @default.
- W4304013897 doi "https://doi.org/10.1016/j.jssc.2022.123643" @default.
- W4304013897 hasPublicationYear "2022" @default.
- W4304013897 type Work @default.
- W4304013897 citedByCount "4" @default.
- W4304013897 countsByYear W43040138972023 @default.
- W4304013897 crossrefType "journal-article" @default.
- W4304013897 hasAuthorship W4304013897A5011110323 @default.
- W4304013897 hasAuthorship W4304013897A5037901682 @default.
- W4304013897 hasAuthorship W4304013897A5040530717 @default.
- W4304013897 hasAuthorship W4304013897A5042546037 @default.
- W4304013897 hasAuthorship W4304013897A5064797445 @default.
- W4304013897 hasAuthorship W4304013897A5074070055 @default.
- W4304013897 hasAuthorship W4304013897A5087622816 @default.
- W4304013897 hasAuthorship W4304013897A5087970810 @default.
- W4304013897 hasConcept C109883240 @default.
- W4304013897 hasConcept C131540310 @default.
- W4304013897 hasConcept C138679309 @default.
- W4304013897 hasConcept C145148216 @default.
- W4304013897 hasConcept C147597530 @default.
- W4304013897 hasConcept C147789679 @default.
- W4304013897 hasConcept C152365726 @default.
- W4304013897 hasConcept C155011858 @default.
- W4304013897 hasConcept C159467904 @default.
- W4304013897 hasConcept C164866538 @default.
- W4304013897 hasConcept C17525397 @default.
- W4304013897 hasConcept C178790620 @default.
- W4304013897 hasConcept C179104552 @default.
- W4304013897 hasConcept C181966813 @default.
- W4304013897 hasConcept C185592680 @default.
- W4304013897 hasConcept C192562407 @default.
- W4304013897 hasConcept C199360897 @default.
- W4304013897 hasConcept C2182769 @default.
- W4304013897 hasConcept C41008148 @default.
- W4304013897 hasConcept C49040817 @default.
- W4304013897 hasConcept C59593255 @default.
- W4304013897 hasConcept C68801617 @default.
- W4304013897 hasConcept C8010536 @default.
- W4304013897 hasConceptScore W4304013897C109883240 @default.
- W4304013897 hasConceptScore W4304013897C131540310 @default.
- W4304013897 hasConceptScore W4304013897C138679309 @default.
- W4304013897 hasConceptScore W4304013897C145148216 @default.
- W4304013897 hasConceptScore W4304013897C147597530 @default.
- W4304013897 hasConceptScore W4304013897C147789679 @default.
- W4304013897 hasConceptScore W4304013897C152365726 @default.
- W4304013897 hasConceptScore W4304013897C155011858 @default.
- W4304013897 hasConceptScore W4304013897C159467904 @default.