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RESEARCH PAPER · Advanced Energy Materials · 2021

Layered Transition Metal Oxides as Ca Intercalation Cathodes: A Systematic First‐Principles Evaluation

Haesun Park, Christopher J. Bartel, Gerbrand Ceder, Peter Zapol

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Layered Transition Metal Oxides as Ca Intercalation Cathodes: A Systematic First‐Principles EvaluationOriginalRecent Achievements in Experimental and Computational Studies of Positive Electrode Materials for Nonaqueous Ca- and Al-Ion Batteries23Surface Reduction Stabilizes the Single-Crystalline Ni-Rich Layered Cathode for Li-Ion Batteries12Reclaiming Neglected Compounds as Promising Solid State Electrolytes by Predicting Electrochemical Stability Window with Dynamically Determined Decomposition Pathway27First-Principles Calculations of the Effect of Transition Metal Valence Change on Lithium Ion Transport in Li3ybcl6 Solid Electrolyte0Ca2+ Solvation and Electrochemical Solid/Electrolyte Interphase Formation Toward the Multivalent-Ion Batteries8Computational Design of Cation-Disordered Li 3 Ta 2 O 5 with Fast Ion Diffusion Dynamics and Rich Redox Chemistry for a High-Rate Li-Ion Battery Anode Material7Exploring Calcium Manganese Oxide as a Promising Cathode Material for Calcium-Ion Batteries28Alkali and alkaline earth metals in liquid salts for supercapatteries5Exploring the large chemical space in search of thermodynamically stable and mechanically robust MXenes via machine learning14First-Principles Calculations of the Effect of Transition Metal Valence Change on Lithium Ion Transport in Li3ybcl6 Solid Electrolyte0Fluoride frameworks as potential calcium battery cathodes3Next-generation cathodes for calcium-ion batteries: Leveraging NASICON structures for enhanced stability and energy density8Calcium Chemistry as A New Member of Post‐Lithium Battery Family: What Can We Learn from Sodium and Magnesium Systems31Calciumchemie als ein neues Mitglied der Post‐Lithium‐Batteriefamilie: Was können wir von Natrium‐ und Magnesium‐Systemen lernen2The Effect of Transition Metal Valence Changes and Charge Transfer for Lithium Ion Transport in Li3ybcl6 Solid Electrolyte0Insights into the structural, thermodynamic, electronic, and mechanical properties of CaMn2O4 polymorphs via density functional theory analysis0Multivalent Ion Mobility in Layered NbS2 and NbSe2 Structures with Trigonal Prismatic Transition Metal Coordination3Recent Progress in Cathode Materials for Ca‐Ion Batteries8Ca pillar effect on the electrochemistry and stability of P2-Na x C a y F e 0.5 M n 0.5 O 2 for sodium-ion batteries0A systematic study of Prussian blue analogs as cathode materials for calcium ion batteries and interstitial water regulation: first-principles calculations0Influence of Defect-Induced Transition-Metal Valence State Changes on Ion Transport in Li 3 YbCl 6 Solid Electrolyte1Atomistic and electronic insights into Ca2+ and Li+ intercalation in TiS2: a first-principles approach supported by electrochemical validation1Unveiling Dual-Interface Coordination Orchestration for Durable Aqueous Zinc–Iodine Pouch Cells with Four-Electron Chemistry1Decoding performance breakthroughs of non-aqueous calcium-based batteries: Recent developments and future perspectives0

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  1. Recent Achievements in Experimental and Computational Studies of Positive Electrode Materials for Nonaqueous Ca- and Al-Ion Batteries

    The Journal of Physical Chemistry C · 2022-05-31

    Muhammad Hilmy Alfaruqi, Seunggyeong Lee, Hyokyeong Kang, Balaji Sambandam, Vinod Mathew, Jang‐Yeon Hwang, Jaekook Kim

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  2. Surface Reduction Stabilizes the Single-Crystalline Ni-Rich Layered Cathode for Li-Ion Batteries

    ACS Applied Materials & Interfaces · 2022-08-16

    Qinglu Fan, Mateusz Jan Zuba, Yanxu Zong, Ashok Sreekumar Menon, Anthony T. Pacileo, Louis F. J. Piper, Guangwen Zhou, Hao Liu

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  3. Reclaiming Neglected Compounds as Promising Solid State Electrolytes by Predicting Electrochemical Stability Window with Dynamically Determined Decomposition Pathway

    Advanced Energy Materials · 2022-10-13

    Shen Lin, Yuxiao Lin, Bing He, Bowei Pu, Yuan Ren, Guoxin Wang, Ya-Qiao Luo, Siqi Shi

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  4. First-Principles Calculations of the Effect of Transition Metal Valence Change on Lithium Ion Transport in Li3ybcl6 Solid Electrolyte

    SSRN Electronic Journal · 2023-01-01

    Yuan Ren, Jiahui Ye, Cheng Liu, Lei Zhang, Guojian Cai, Xin Tan, Chao Zhang

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  5. Ca2+ Solvation and Electrochemical Solid/Electrolyte Interphase Formation Toward the Multivalent-Ion Batteries

    Arabian Journal for Science and Engineering · 2023-01-11

    Feipeng Yang, Xuefei Feng, Zengqing Zhuo, Lauren J. Vallez, Yi‐Sheng Liu, Scott McClary, Nathan T. Hahn, Per‐Anders Glans, Kevin R. Zavadil, Jinghua Guo

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  6. Computational Design of Cation-Disordered Li 3 Ta 2 O 5 with Fast Ion Diffusion Dynamics and Rich Redox Chemistry for a High-Rate Li-Ion Battery Anode Material

    Chemistry of Materials · 2023-04-11

    Mohammed M. Obeid, Jiahui Liu, Yiheng Shen, Qiang Sun

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  7. Exploring Calcium Manganese Oxide as a Promising Cathode Material for Calcium-Ion Batteries

    Chemistry of Materials · 2023-10-06

    Paul Alexis Chando, Sihe Chen, Jacob Matthew Shellhamer, Elizabeth Wall, Xinlu Wang, Robson L. Schuarca, Manuel Smeu, Ian Dean Hosein

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  8. Alkali and alkaline earth metals in liquid salts for supercapatteries

    RSC Sustainability · 2023-11-29

    Qiang Guo, Peiying Fan, Yuhan Zhang, Li Guan, Han Wang, Anna K. Croft, George Zheng Chen

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  9. Exploring the large chemical space in search of thermodynamically stable and mechanically robust MXenes via machine learning

    Physical Chemistry Chemical Physics · 2024-01-01

    Jaejung Park, Minseon Kim, Heekyu Kim, Jaejun Lee, Inhyo Lee, Haesun Park, Anna Lee, Kyoungmin Min, Seung‐Chul Lee

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  10. First-Principles Calculations of the Effect of Transition Metal Valence Change on Lithium Ion Transport in Li3ybcl6 Solid Electrolyte

    SSRN Electronic Journal · 2024-01-01

    Jiahui Ye, Shuyi Li, Cheng Liu, Lei Zhang, Guojian Cai, Xin Tan, Chao Zhang, Yuan Ren

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  11. Fluoride frameworks as potential calcium battery cathodes

    Journal of Materials Chemistry A · 2024-01-01

    Dereje Bekele Tekliye, Gopalakrishnan Sai Gautam

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  12. Next-generation cathodes for calcium-ion batteries: Leveraging NASICON structures for enhanced stability and energy density

    Energy storage materials · 2024-10-09

    Minseon Kim, Jaejung Park, Heekyu Kim, Jaejun Lee, Inhyo Lee, Juo Kim, Inhyo Lee, Kyoungmin Min

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  13. Calcium Chemistry as A New Member of Post‐Lithium Battery Family: What Can We Learn from Sodium and Magnesium Systems

    Angewandte Chemie International Edition · 2024-12-16

    Zhenyou Li, Shuangshuang Cui, Joachim Häcker, Maryam Nojabaee, Maximilian Fichtner, Guanglei Cui, Guanglei Cui, Zhirong Zhao‐Karger, Zhirong Zhao‐Karger

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  14. Calciumchemie als ein neues Mitglied der Post‐Lithium‐Batteriefamilie: Was können wir von Natrium‐ und Magnesium‐Systemen lernen

    Angewandte Chemie · 2024-12-16

    Zhenyou Li, Shuangshuang Cui, Joachim Häcker, Maryam Nojabaee, Maximilian Fichtner, Guanglei Cui, Zhirong Zhao‐Karger

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  15. The Effect of Transition Metal Valence Changes and Charge Transfer for Lithium Ion Transport in Li3ybcl6 Solid Electrolyte

    SSRN Electronic Journal · 2025-01-01

    Yuan Ren, Jiahui Ye, Cheng Liu, Guojian Cai, Chao Zhang

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  16. Insights into the structural, thermodynamic, electronic, and mechanical properties of CaMn2O4 polymorphs via density functional theory analysis

    Theoretical Chemistry Accounts · 2025-04-16

    O. Roberts, Ndanduleni Lesley Lethole, Patrick Mukumba

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  17. Multivalent Ion Mobility in Layered NbS2 and NbSe2 Structures with Trigonal Prismatic Transition Metal Coordination

    ACS Applied Energy Materials · 2025-05-19

    D.P. Kim, Haesun Park

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  18. Recent Progress in Cathode Materials for Ca‐Ion Batteries

    Advanced Materials · 2025-11-19

    Chong‐Yu Du, Zhe Qian, Xun‐Lu Li, Jie Zeng, Rui-Jie Luo, Zhe Mei, Zi‐Ting Zhou, Yong‐Ning Zhou

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  19. Ca pillar effect on the electrochemistry and stability of P2-Na x C a y F e 0.5 M n 0.5 O 2 for sodium-ion batteries

    Physical Review Materials · 2025-11-24

    Yikang Jing, Haonan Wang, Anthony T. Pacileo, Nathanael Strong, Linna Qiao, Guangwen Zhou, Hao Liu

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  20. A systematic study of Prussian blue analogs as cathode materials for calcium ion batteries and interstitial water regulation: first-principles calculations

    Physical Chemistry Chemical Physics · 2026-01-01

    Y X Jiang, Weiqi Song, Yue Zhao, Haitao Zhang, Feihu Zou, Yize Niu, Qiang Li, Yuanyuan Pan

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  21. Influence of Defect-Induced Transition-Metal Valence State Changes on Ion Transport in Li 3 YbCl 6 Solid Electrolyte

    Chemistry of Materials · 2026-03-04

    Yuan Ren, Jiahui Ye, Cheng Liu, Guojian Cai, Chao Zhang

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  22. Atomistic and electronic insights into Ca2+ and Li+ intercalation in TiS2: a first-principles approach supported by electrochemical validation

    Scientific Reports · 2026-03-23

    Seunga Yang, S. H. Lee, Paul Maldonado Nogales, Yangsoo Kim, Soon‐Ki Jeong

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  23. Unveiling Dual-Interface Coordination Orchestration for Durable Aqueous Zinc–Iodine Pouch Cells with Four-Electron Chemistry

    Journal of the American Chemical Society · 2026-08-04

    Yufeng Chen, Renming Liu, Jiahui Hu, Dan Luo, Dongdong Wang, Zhongwei Chen

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  24. Decoding performance breakthroughs of non-aqueous calcium-based batteries: Recent developments and future perspectives

    Coordination Chemistry Reviews · 2026-09-27

    Jun Cong, Shaohua Luo, Shengxue Yan, Jing Guo, Qing Wang

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