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- Title
- Ab Initio Study of the Sodium Intercalation and Intermediate Phases in Na0.44MnO2 for Sodium-Ion Battery
- Publication Year
- 2012-03-01
- Abstract
- TheNa0.44MnO2structureisapromisingcathodematerialforsodiumionbatteriesduetoahighcapacity(130mAh/g)andgoodcycleperformance.Inthiswork,wepresenttheresultsofdensityfunctionaltheory(DFT)calculationsonthestructuralandelectrochemicalpropertiesofNa0.44MnO2,combinedwithexperiments.Sevenintermediatephasesandthetwo-phasereactionsamongthemwerefound,wherethecalculatedvoltageprofileagreedwellwithexperiments.WefoundthattheS-shapedtunnelisnotemptyinthedeintercalatedNa0.22MnO2structurebuthasapartialoccupancyofsodiumions.Thenewsodiumsiteswerefoundinalimitedsodiumcompositionrange(x=0.44.55)whichisattributedtotheelectrostaticinteractionsbetweensodiumionsandmanganeseatoms.TheasymmetriclatticeevolutioninNa0.44MnO2asafunctionofsodiuminsertion/deinsertionisshowntobeduetotheJahn？Tellereffects.Onthebasisofthisinterpretation,wesuggestthattheCrsubstitutionwillreducethevolumechangesignificantly.
- Keyword
- sodiumionbatteries; densityfunctionaltheory; sodiummanganeseoxide; insertion/deinsertionmechanism; Jahn?Tellerdistortion
- Journal Title
- Chemistryofmaterials:apublicationoftheAmericanChemicalSociety
- Citation Volume
- 24
- ISSN
- 0897-4756
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- There are no files associated with this item.
- Appears in Collections:
- 7. KISTI 연구성과 > 학술지 발표논문
