Graphene-Modified LiCoO₂ Cathodes: A DFT Study of Carbon Content Effects
Vladislav V. Shunaev1, Alexandr A. Petrunin1, Semyon G. Levitsky1, Olga E. Glukhova1,2; 1 1Saratov State University, Saratov, Russia; 2I.M. Sechenov First Moscow State Medical University
Abstract
Lithium cobalt oxide (LiCoO₂) remains a benchmark cathode material in lithium-ion battery technology. The incorporation of graphene into LiCoO₂ systems has been shown to significantly improve three key characteristics: electronic conductivity, structural stability during cycling, and formation of stable electric double-layer interfaces.
Through density functional theory (DFT) calculations, we systematically investigated graphene/LiCoO₂ composite supercells with varying carbon content (11.34-50 wt%). Our results demonstrate that graphene addition leads to a progressive reduction in both quantum capacitance) and surface charge density. This behavior suggests complex interfacial charge redistribution mechanisms that warrant further investigation for optimal cathode design.
Speaker
Vladislav V. Shunaev
Saratov State University
Russia
Discussion
Ask question
