Exploring the potential of 2D α-SiC7monolayer as an anode material for Li-ion batteries : Ab initio investigation

Autor: Fatihi, Mohamed Yassine, Lamhani, Mohammed, Oukahou, Said, Benaddi, Ayoub, Elomrani, Abdelali, Haouas, Hayat, Lebègue, Sébastien, Hasnaoui, Abdellatif
Zdroj: Jouranl of Energy Storage; 20240101, Issue: Preprints
Abstrakt: In the development of energy storage in 2D materials, low cost, high storage capacity, and fast ion diffusion remain desirable challenges. In this context, this study aims to systematically investigate the potential of α-SiC7monolayer as an anode material for lithium-ion batteries through first-principles calcula-tions. The results imply that α-SiC7nanosheets have good electrical conduc-tivity, outstanding dynamic and thermal stability. In addition, the α-SiC7monolayer showed a high theoretical capacity of 1194.91 mA h/g which is almost three times that of graphite. Our findings also indicate that lithium-ion diffusion on the orthorhombic monolayer is extremely fast with a quite low energy barrier of 0.52 eV, much lower than many other anode materials reported for Li-ion batteries. Moreover, the Li atoms intercalated in the α-SiC7monolayer show a low open-circuit voltage of 0.16 V. Ultimately, the results of our study suggest that the α-SiC7monolayer is a promising anode material, offering high capacity and high-rate capability for the next generation of high-performance lithium-ion batteries.
Databáze: Supplemental Index