article · ACS Applied Energy Materials
Lithium-ion battery performance depends heavily on the properties of cathode materials, including open-circuit voltage, lithium-ion diffusion, and electronic conductivity. Using computational simulations, researchers studied the effects of strain engineering on olivine-based lithium cobalt phosphate and lithium nickel phosphate cathodes. Applying biaxial compressive strain shortened key chemical bonds, improving structural stability. Both compressive and tensile strains lowered the open-circuit voltage of these materials to under 4.5 volts, matching the operational thresholds of standard commercial liquid electrolytes. Additionally, biaxial strain lowered the energy barriers for lithium-ion movement, enhancing ion mobility within the crystal structures. Tensile strain also reduced the band gap, leading to improved electronic conductivity. These findings highlight strain engineering as a mechanism to optimise high-voltage olivine cathodes for broader practical integration.
High-voltage cathode materials often operate outside the safe limits of standard liquid electrolytes, restricting their practical use. By demonstrating that mechanical strain can tune these voltages down to safe operational levels while accelerating ion movement and electrical flow, this research offers a computational roadmap for designing more stable, efficient cathodes for next-generation energy storage.
This work identifies strain engineering as a potential route for battery manufacturers to adapt high-voltage lithium cobalt and nickel phosphate cathodes for existing commercial liquid electrolytes. Because the findings are based entirely on computational density functional theory simulations, the technology remains in the early-stage research phase. Experimental synthesis, strain implementation in physical cells, and practical cycling validation are required before commercial integration can occur.
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The open-circuit voltage (OCV), Li-ion diffusion, and electronic properties of a cathode material can significantly affect the performance of lithium-ion batteries (LIBs). In this work, DFT + U was carried out to investigate the effect of strain engineering in terms of biaxial compressive and tensile strains (BCS and BTS) on the electrochemical properties of olivine-based LiMPO4 (M = Co and Ni). The results show that biaxial compressive strain decreased the average bond lengths of O–Co/Ni and O–P, which means a good improvement in the structural stability of LiCoPO4 (LCP) and LiNiPO4 (LNP). The deployment of BCS and BTS reduced the open-circuit voltage of the LCP and LNP systems. Precisely, imposing a biaxial strain of about ε = ±3.5% for LCP and ε = ±5.5% for LNP reduced the high OCV to values below 4.5 V vs Li/Li+, which is recommended for most commercial liquid electrolyte operation. In addition, it was found that biaxial strain reduces the energy barrier for Li+ diffusion, which promotes Li+ diffusion and increases its mobility in these olivine crystal structures. Further analysis of the electronic structures shows that BTS reduces the material’s band gap and improves electronic conductivity. These results are promising for the commercial utilization of LCP and LNP as potential cathode material in next-generation LIBs like their famous big brother LFP.
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DOI: 10.1021/acsaem.3c00711
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