Isa Khan Muhammad, Mehmood Iqra, Alarfaji Saleh S, Junaid Muhammad, Iqbal Tahir
Department of Physics, The Islamia University of Bahawalpur Rahim Yar Khan Campus Bahawalpur Pakistan
Department of Chemistry, Faculty of Science, King Khalid University P. O. Box 9004 Abha 61413 Saudia Arabia
RSC Adv. 2024 Oct 29;14(47):34515-34525. doi: 10.1039/d4ra06789d.
The goal of metal-ion battery research is to develop anode materials with high storage capacity. This study explored the potential of 2H phase CrTe, composed of two hexagonally stacked layers, as an optimal anode material for Li/K-ion batteries using Density Functional Theory (DFT). Preliminary analyses revealed that the material possesses thermodynamic, structural, and mechanical stability. A key finding was the significantly negative adsorption energy, which enhances battery stability by preventing clustering and stabilizing Li/K adsorption on the material's surface. The adsorption energy values for Li/K were calculated to be -3.7 eV and -4.63 eV, respectively. These results suggest stable lithiation and potassiation processes, with maximum storage capacities of 1395 mA h g for Li and 1134 mA h g for K. Additionally, the calculated open-circuit voltages (OCVs) for CrTe were 0.13 V for K-ions and 0.20 V for Li-ions. We calculated the adsorption energy, structural and electronic properties, theoretical capacity, diffusion energy, and thermal stability. The electrical conductivity of the material increased, and its metallic properties were maintained with increasing metal-ion concentration. This study highlights the potential of CrTe as a novel anode material for Li-/K-ion batteries.
金属离子电池研究的目标是开发具有高存储容量的负极材料。本研究利用密度泛函理论（DFT）探索了由两个六边形堆叠层组成的2H相CrTe作为锂/钾离子电池最佳负极材料的潜力。初步分析表明，该材料具有热力学、结构和机械稳定性。一个关键发现是显著的负吸附能，它通过防止团聚和稳定锂/钾在材料表面的吸附来提高电池稳定性。锂/钾的吸附能值分别计算为-3.7 eV和-4.63 eV。这些结果表明锂化和钾化过程稳定，锂的最大存储容量为1395 mA h g，钾的最大存储容量为1134 mA h g。此外，计算得出CrTe的开路电压（OCV）对于钾离子为0.13 V，对于锂离子为0.20 V。我们计算了吸附能、结构和电子性质、理论容量、扩散能和热稳定性。随着金属离子浓度的增加，材料的电导率增加，并且其金属性质得以保持。本研究突出了CrTe作为锂/钾离子电池新型负极材料的潜力。
