Mabrouki A, Messaoudi Olfa, Trabelsi Lamia, Mansouri Moufida, Alfhaid Latifah
Laboratory of Applied Physics, Faculty of Sciences of Sfax, University of Sfax B.P. 1171 3000 Sfax Tunisia
Physics Department, College of Sciences, University of Ha'il P. O. Box 2440 Ha'il Saudi Arabia.
RSC Adv. 2025 Sep 5;15(39):32131-32142. doi: 10.1039/d5ra02943k.
In the scope of designing Li-ion batteries with increased energy density, developing new high-performance, stable, and inexpensive cathode materials remains a significant challenge. In this context, the LiSrNiFePO material was synthesized and systematically investigated. Using Density Functional Theory (DFT) calculations, the structural stability and electronic structure were investigated during the delithiation process. The results indicate the stability of the compound during the deintercalation process and revealed a change from semiconducting to semi-metallic behavior. The expected voltage window for this material is between 3.4 and 3.25 V. A comprehensive electrical study was conducted to analyze the conduction mechanism, which is governed by the correlated barrier hopping (CBH) model below 370 K, and the non-overlapping small polaron tunneling (NSPT) model above 370 K. The consistent values of the estimated activation energy related to both conduction and impedance variation prove that the relaxation and conduction processes are governed by the same mechanism.
在设计具有更高能量密度的锂离子电池的范围内，开发新型高性能、稳定且廉价的阴极材料仍然是一项重大挑战。在此背景下，合成并系统研究了LiSrNiFePO材料。使用密度泛函理论（DFT）计算，研究了脱锂过程中的结构稳定性和电子结构。结果表明该化合物在脱嵌过程中具有稳定性，并揭示了从半导体行为到半金属行为的转变。该材料的预期电压窗口在3.4至3.25 V之间。进行了全面的电学研究以分析传导机制，在370 K以下由相关势垒跳跃（CBH）模型控制，在370 K以上由非重叠小极化子隧穿（NSPT）模型控制。与传导和阻抗变化相关的估计活化能的一致值证明，弛豫和传导过程由相同机制控制。
