Speaker
Description
The escalating demand for efficient, reliable, and sustainable energy storage has catalysed intensive research into advanced cathode materials for next-generation of lithium-ion batteries. Among these cathode materials, LiMn1.5Ni0.5O4 (LMNO) has emerged as a frontrunner due to its high operating voltage (~4.9 V), cost-effective composition, and advantageous 3-D lithium diffusion pathways. Despite these benefits, LMNO’s practical implementation is hindered by poor rate performance and structural instability, largely stemming from Mn3+ induced distortions and low intrinsic conductivity. To address these limitations, this study employs Density Functional Theory with Hubbard correction (DFT+U) to evaluate the thermodynamic, mechanical, and electronic properties of bulk LMNO. Our results yield a negative heat of formation (-91.97 eV), confirming robust thermodynamic stability. Furthermore, mechanical analysis reveals a ductile nature, indicated by a (B/G > 1.75), which suggests the material possesses the structural resilience necessary to withstand the stresses of repeated battery cycling. Electronic analysis identifies an indirect band gap of 1.73 eV, characterizing the material as a semiconductor. This is further corroborated by the Density of States (DOS), which illustrates that the valence bands are dominated by O-2p states while the conduction states are governed by Mn/Ni-3d orbitals. Ultimately, while LMNO exhibits exceptional stability and mechanical integrity, its modest electronic conductivity remains a bottleneck for high-rate applications, underscoring the critical need for targeted material modification strategies.
Keywords: LiMn1.5Ni0.5O4, Rate performance, Lithium-ion batteries, DFT+U, Mechanical properties.
| Apply for student award at which level: | MSc |
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| Consent on use of personal information: Abstract Submission | Yes, I ACCEPT |