title: Design of Surface Doping for Mitigating Transition Metal Dissolution in LiNi0.5Mn1.5O4Nanoparticles.
abstract: In lithium-ion batteries (LIBs) comprising spinel cathode materials, the dissolution of transition metals (TMs) in the cathodes causes severe cyclic degradation. We investigate the origin and mechanism of surface TM dissolution in high-voltage spinel oxide (LiNi0.5Mn1.5O4) nanoparticles to find a practical method for its mitigation. Atomic structures of the LiNi0.5Mn1.5O4surfaces are developed, and the electronic structures are investigated by first-principles calculations. The results indicate that titanium is a promising dopant for forming a more stable surface structure by reinforcing metal-oxygen bonds in LiNi0.5Mn1.5O4. Experimentally synthesized LiNi0.5Mn1.5O4with titanium surface doping exhibits improved electrochemical performance by suppressing undesirable TM dissolution during cycles. The theoretical prediction and experimental validation presented here suggest a viable method to suppress TM dissolution in LiNi0.5Mn1.5O4.
authors.affiliation: Department of Mechanical and Aerospace Engineering, Seoul National University, Gwanak-ro 1, Gwanak-gu, Seoul, 08826, Republic of Korea.
authors.forename: Jin-Myoung
authors.initials: JM
authors.lastname: Lim
authors.affiliation: Advanced Batteries Research Center, Korea Electronics Technology Institute, 68 Yatap-dong, Bundang-gu, Seongnam, 463-816, Republic of Korea.
authors.forename: Rye-Gyeong
authors.initials: RG
authors.lastname: Oh
authors.affiliation: Department of Mechanical and Aerospace Engineering, Seoul National University, Gwanak-ro 1, Gwanak-gu, Seoul, 08826, Republic of Korea.
authors.forename: Duho
authors.initials: D
authors.lastname: Kim
authors.affiliation: Advanced Batteries Research Center, Korea Electronics Technology Institute, 68 Yatap-dong, Bundang-gu, Seongnam, 463-816, Republic of Korea.
authors.forename: Woosuk
authors.initials: W
authors.lastname: Cho
authors.affiliation: Department of Mechanical and Aerospace Engineering, Seoul National University, Gwanak-ro 1, Gwanak-gu, Seoul, 08826, Republic of Korea. kjkjcho@snu.ac.kr, kjcho@utdallas.edu.|Department of Materials Science and Engineering and Department of Physics, University of Texas at Dallas, Richardson, TX, 75080, USA. kjkjcho@snu.ac.kr, kjcho@utdallas.edu.
authors.forename: Kyeongjae
authors.initials: K
authors.lastname: Cho
authors.affiliation: Department of Mechanical and Aerospace Engineering, Seoul National University, Gwanak-ro 1, Gwanak-gu, Seoul, 08826, Republic of Korea. mhcho@snu.ac.kr.
authors.forename: Maenghyo
authors.initials: M
authors.lastname: Cho
authors.affiliation: Department of Advanced Materials Engineering for Information and Electronics, Kyung Hee University, 1732 Deogyeong-daero, Giheung-gu, Yongin, 17104, Republic of Korea. mspark@khu.ac.kr.
authors.forename: Min-Sik
authors.initials: MS
authors.lastname: Park
mesh_terms: D053768:Metal Nanoparticles; D046529:Microscopy, Electron, Transmission; D010316:Particle Size; D012995:Solubility; D013052:Spectrometry, X-Ray Emission; D013499:Surface Properties; D028561:Transition Elements / Q000737:chemistry*; D014961:X-Ray Diffraction
chemical_list: D028561:Transition Elements
keywords: Li-ion batteries; LiNi0.5Mn1.5O4; first-principles calculations; surface doping; transition metal dissolution