Optimizing Li-Excess Cation-Disordered Rocksalt Cathode Design Through Partial Li Deficiency

Liliang Huang; Peichen Zhong; Yang HaZijian CaiYoung-Woon ByeonTzu-Yang HuangYingzhi SunFengyu XieHan-Ming HauHaegyeom KimMahalingam BalasubramanianBryan D. McCloskeyWanli YangGerbrand Ceder

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Optimizing Li-Excess Cation-Disordered Rocksalt Cathode Design Through Partial Li Deficiency

机译：Optimizing Li-Excess Cation-Disordered Rocksalt Cathode Design Through Partial Li Deficiency

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Li-excess disordered rocksalts (DRXs) are emerging as promising cathodematerials for Li-ion batteries due to their ability to use earth-abundant transitionmetals. In this work, a new strategy based on partial Li deficiency engineeringis introduced to optimize the overall electrochemical performance ofDRX cathodes. Specifically, by using Mn-based DRX as a proof-of-concept, itis demonstrated that the introduction of cation vacancies during synthesis(e.g., Li_(1.3)-xMn~(2+)_(0.4-x)Mn~(3+)_xNb_(0.3)O_(1.6)F_(0.4), x = 0, 0.2, and 0.4) improves both thedischarge capacity and rate performance due to the more favored short-rangeorder in the presence of Mn~(3+). Density functional theory calculations andMonte Carlo simulations, in combination with spectroscopic tools, revealthat introducing 10% vacancies (Li_(1.1)Mn~(2+)_(0.2)Mn~(3+)_(0.2)Nb_(0.3)O_(1.6)F_(0.4)) enables bothMn~(2+)/Mn~(3+) redox and excellent Li percolation. However, a more aggressivevacancy doping (e.g., 20% vacancies in Li_(0.9)Mn~(3+)_(0.4)Nb_(0.3)O_(1.6)F_(0.4)) impairsperformance because it induces phase separation between an Mn-rich and aLi-rich phase.

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《Advanced energy materials》 |2023年第4期|2202345.1-2202345.9|共9页
作者
Liliang Huang; Peichen Zhong; Yang HaZijian CaiYoung-Woon ByeonTzu-Yang HuangYingzhi SunFengyu XieHan-Ming HauHaegyeom KimMahalingam BalasubramanianBryan D. McCloskeyWanli YangGerbrand Ceder;
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Materials Sciences DivisionLawrence Berkeley National LaboratoryBerkeley, CA 94720, USA;

Materials Sciences DivisionLawrence Berkeley National LaboratoryBerkeley, CA 94720, USA Department of Materials Science and EngineeringUniversity of California BerkeleyBerkeley, CA 94720, USA;

Advanced Light SourceLawrence Berkeley National LaboratoryBerkeley, CA 94720, USADepartment of Chemical and Biomolecular EngineeringUniversity of California BerkeleyBerkeley, CA 94720, USA Energy Storage and Distributed Resources DivisionLawrence Berkeley National LaboratoryBerkeley, CA 94720, USADepartment of Materials Science and EngineeringUniversity of California BerkeleyBerkeley, CA 94720, USAAdvanced Photon Source–X-ray Science DivisionArgonne National LaboratoryArgonne, IL 60439, USAAdvanced Light SourceLawrence Berkeley National LaboratoryBerkeley, CA 94720, US;

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正文语种英语
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cation vacancies; cation-disordered cathodes; Li-ion batteries; percolation properties; short-range order;

Optimizing Li-Excess Cation-Disordered Rocksalt Cathode Design Through Partial Li Deficiency

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