Dresden 2026 – wissenschaftliches Programm

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MM: Fachverband Metall- und Materialphysik

MM 8: Materials for the Storage and Conversion of Energy II

MM 8.7: Vortrag

Montag, 9. März 2026, 17:30–17:45, SCH/A216

Morphological study of LiNi0.5Mn1.5O4 synthesized with alkali molybdates by density functional theory — •Liang-Yin Kuo¹, Tavinder Singh¹, Rio Akbar Yuwono², Fu-Ming Wang², and Harald Oberhofer¹ — ¹Chair for Theoretical Physics VII and Bavarian Center for Battery Technologies, University of Bayreuth — ²Graduate Institute of Applied Science and Technology, National Taiwan University of Science and Technology

High-voltage spinel LiNi0.5Mn1.5O4 (LNMO) has emerged as a promising cathode active material for next-generation lithium-ion batteries due to its high operating voltage (∼ 4.7 V vs. Li/Li⁺), manganese abundance, and potential for high energy density. Single-crystal (SC) LNMO has attracted particular interest because it offers enhanced structural integrity, reduced surface area for electrolyte interaction, and improved cycling stability. Among the synthesis methods, molten-salt synthesis has shown promise for producing SC LNMO. However, the role of the precursor salts remains unclear. In this study, the effects of alkali molybdates, specifically Li2MoO4 and Na2MoO4, on the SC LNMO formation mechanism are investigated by density functional theory (DFT). Surface energies of various facets are calculated to analyze the resulting Wulff shapes. Our results indicate that LNMO synthesized with Li2MoO4 tends to form a truncated octahedron shape, whereas Na2MoO4 leads to an octahedron morphology with aggregation into polycrystalline structures. Furthermore, the influence of surface energy on nucleation is discussed, providing insight into morphology control in SC LNMO synthesis.

Keywords: Co-free; spinel LNMO; single crystal; molten-salt; density functional theory