Publications

Energy Materials and Systems (EMS) Laboratory

Journal

  • 2026
  • A formal FeIII/Vredox couple in an intercalation electrode
  • Hari Ramachandran, Edward W. Mu, Eder G. Lomeli, Augustin Braun, Masato Goto, Kuan H. Hsu, Jue Liu ,Zhelong Jiang, Kipil Lim, Grace M. Busse, Brian Moritz, Joshua J. Kas, John Vinson, John J. Rehr, Jungjin Park, Iwnetim I. Abate, Yuichi Shimakawa, Edward I. Solomon, Wanli Yang, William E. Gent, Thomas P. Devereaux,* William C. Chueh* Nature Materials , 25 , 91-99 (2026)
  • 2013
  • The use of elemental sulfur as an alternative feedstock for polymeric materials
  • Woo Jin Chung, Jared J. Griebel, Eui Tae Kim, Hyunsik Yoon, Adam G. Simmonds, Hyun Jun Ji, Philip T. Dirlam, Richard S. Glass, Jeong Jae Wie, Ngoc A. Nguyen, Brett W. Guralnick, Jungjin Park, Árpád Somogyi, Patrick Theato, Michael E. Mackay, Yung-Eun Sung,* Kookheon Char,* Jeffrey Pyun* Nature Chemistry , 5 , 518-524 (2013)

2026 High-entropy Na layered oxide facilitating reversible oxygen capacity

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작성자 최고관리자 작성일 26-07-11 16:39

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Author
Jongbeom Kim, Taesoo Kim, Juncheol Hwang, Sangho Yoon, Seokhyun Lee, Chunjoong Kim, Jungjin Park*, Duho Kim*
Journal
Physical Chemistry Chemical Physics
Vol
https://doi.org/10.1039/D6CP01824F
Year
2026

Achieving nonhysteretic and reversible (nHR) oxygen redox in sodium-ion batteries(SIBs) is critical for enhancing their energy density and practical viability. Herein, we present a high-throughput computational framework that integrates machine learning interatomic potentials (MLIPs) with density functional theory (DFT) to design high-entropy layered Na-based cathodes with improved redox reversibility. Using MLIP-based screening of 30,240 configurations derived from Na[Li1/6Mn2/6A1/6B1/6C1/6]O2 (A, B, C: 3d transition metals), Na[Li1/6Mn2/6Ti1/6V1/6Zn1/6]O2 (HE-NLMO) is identified as the most thermodynamically stable composition. With understanding of thermodyanmic phase stabilities, DFT calculations reveal that HE-NLMO enables spontaneous and structurally continuous Li-ion migration into tetrahedral sites within the Na layer during desodiation. Electronic structure investigations further show that the selective oxidation behaviours trigger the asymmetric Li position in the Na layer for easily returning it to the original site. This combination of structural and electronic flexibility facilitates a smooth Li-ion migration pathway and sustainable nHR oxygen redox. Our results underscore the effectiveness of entropy engineering and ML-DFT hybrid approaches in accelerating the discovery of high-performance Na-based cathodes.