Lessons Learned from Semiempirical Methods for the Li-Ion Battery Solid Electrolyte Interphase

• Published in: Journal of physical chemistry. C Vol. 128; no. 8; pp. 3269 - 3280
• Main Authors: Bin Jassar, Mohammed, Michel, Carine, Abada, Sara, De Bruin, Theodorus, Tant, Sylvain, Nieto-Draghi, Carlos, Steinmann, Stephan N.
• Format: Journal Article
• Language: English
• Published: American Chemical Society 29.02.2024
• Subjects: C: Chemical and Catalytic Reactivity at Interfaces

Studying the chemical reactivity related to the solid electrolyte interphase (SEI) in lithium-ion batteries is challenging due to system heterogeneity (spatial and compositional). Semiempirical methods have the potential to reduce the computational cost compared to the computationally costly DFT com...