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공공누리This item is licensed Korea Open Government License

Title
Ab Initio Study of the Sodium Intercalation and Intermediate Phases in Na0.44MnO2 for Sodium-Ion Battery
Author(s)
김희진염민선
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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Appears in Collections:
7. KISTI 연구성과 > 학술지 발표논문
URI
https://repository.kisti.re.kr/handle/10580/14101
http://www.ndsl.kr/ndsl/search/detail/article/articleSearchResultDetail.do?cn=NART62231258
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