{"title":"用康普顿曲线估计锂离子电池层状正极材料LiMO2 （M=Al, Mn, Co, Ni, Cu, Zn）的电压","authors":"Chunxia Gong , Hiroshi Sakurai , Yosuke Amada , Tomoya Ando , Manabu Takahashi","doi":"10.1016/j.nxener.2025.100249","DOIUrl":null,"url":null,"abstract":"<div><div>Electronic structures were calculated by CRYSTAL14 code for the layered cathode materials LiMO<sub>2</sub> (M=Al, Mn, Co, Ni, Cu, Zn). Mülliken population and Compton profile analysis showed that the redox orbitals are dominated by the O 2<em>p</em> states. The voltages of the redox reaction for Li<sub>x</sub>MO<sub>2</sub> were estimated from the analysis of the calculated Compton profiles. The estimated voltages agreed with the previous report. This study shows that Compton profile measurement can be a new nondestructive testing tool for the measurement of the local voltage in a lithium-ion battery.</div></div>","PeriodicalId":100957,"journal":{"name":"Next Energy","volume":"8 ","pages":"Article 100249"},"PeriodicalIF":6.4000,"publicationDate":"2025-07-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Voltage estimation of layered cathode materials LiMO2 (M=Al, Mn, Co, Ni, Cu, Zn) for lithium-ion batteries by using Compton profiles\",\"authors\":\"Chunxia Gong , Hiroshi Sakurai , Yosuke Amada , Tomoya Ando , Manabu Takahashi\",\"doi\":\"10.1016/j.nxener.2025.100249\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<div><div>Electronic structures were calculated by CRYSTAL14 code for the layered cathode materials LiMO<sub>2</sub> (M=Al, Mn, Co, Ni, Cu, Zn). Mülliken population and Compton profile analysis showed that the redox orbitals are dominated by the O 2<em>p</em> states. The voltages of the redox reaction for Li<sub>x</sub>MO<sub>2</sub> were estimated from the analysis of the calculated Compton profiles. The estimated voltages agreed with the previous report. This study shows that Compton profile measurement can be a new nondestructive testing tool for the measurement of the local voltage in a lithium-ion battery.</div></div>\",\"PeriodicalId\":100957,\"journal\":{\"name\":\"Next Energy\",\"volume\":\"8 \",\"pages\":\"Article 100249\"},\"PeriodicalIF\":6.4000,\"publicationDate\":\"2025-07-01\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Next Energy\",\"FirstCategoryId\":\"1085\",\"ListUrlMain\":\"https://www.sciencedirect.com/science/article/pii/S2949821X25000122\",\"RegionNum\":0,\"RegionCategory\":null,\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"2025/2/18 0:00:00\",\"PubModel\":\"Epub\",\"JCR\":\"\",\"JCRName\":\"\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Next Energy","FirstCategoryId":"1085","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S2949821X25000122","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"2025/2/18 0:00:00","PubModel":"Epub","JCR":"","JCRName":"","Score":null,"Total":0}
Voltage estimation of layered cathode materials LiMO2 (M=Al, Mn, Co, Ni, Cu, Zn) for lithium-ion batteries by using Compton profiles
Electronic structures were calculated by CRYSTAL14 code for the layered cathode materials LiMO2 (M=Al, Mn, Co, Ni, Cu, Zn). Mülliken population and Compton profile analysis showed that the redox orbitals are dominated by the O 2p states. The voltages of the redox reaction for LixMO2 were estimated from the analysis of the calculated Compton profiles. The estimated voltages agreed with the previous report. This study shows that Compton profile measurement can be a new nondestructive testing tool for the measurement of the local voltage in a lithium-ion battery.
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