Berlin 2024 – scientific programme
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MM: Fachverband Metall- und Materialphysik
MM 40: Focus Session: Battery Materials – Experimental Characterisation and Safety Testing (joint session KFM/MM)
MM 40.7: Talk
Wednesday, March 20, 2024, 17:25–17:45, EMH 225
Computational and experimental investigation of Na and Y co-doping on electrochemical performance of LiNi0.8Co0.15Al0.05O2 cathode material for Li-ion batteries — Sahar Ziraki1, •Mansour Kanani1, Babak Hashemi1, and Mohammad Mohsen Loghavi2 — 1Department of Materials Science and Engineering, School of Engineering, Shiraz University, Shiraz, Iran — 2Department of Energy Storage, Institute of Mechanics, Shiraz, Ira
LiNi0.8Co0.15Al0.05O2 (NCA) has attracted a lot of attention owing to its high voltage, specific energy density, and specific capacity. However, the cycle durability of the NCA material is still a challenge. In this study, the addition of sodium (Na) on Li-site and yttrium (Y) on metal-site, and their co-doping into NCA material, were investigated experimentally and theoretically. For the first time, we proposed a framework for parameterization of the structural and thermal stability of NCA during the lithiation/delithiation process in terms of first-principle density functional theory (DFT) calculations. The computational results confirmed the positive effect of Na+ and Y3+ on the structural and thermal stability of the NCA cathode systematically. Following those outcomes, different percentages of the dopants were added to the cathode material experimentally, and electrochemical tests were performed. The underlying mechanisms of observed experimental improvements were interpreted and discussed according to the computational outcomes.
Keywords: Lithium-ion batteries; Density Functional Theory; Computational-experimental approach; Doping of Na and Y