Electric field enhances the electronic and diffusion properties of penta-graphene nanoribbon anodes in lithium-ion batteries.

ABSTRACT: Enhancement of the ionic conductivity and reduction of diffusion barriers of lithium-ion batteries are crucial for improving the performance of the fast-growing energy storage devices. Recently, the fast-charging capability of commercial-like lithium-ion anodes with the smallest modification of the current manufacturing technology has been of great interest. We used first principles methods computations with density functional theory and the climbing image-nudged elastic band method to evaluate the impact of an external electric field on the stability, electronic band gap, ionic conductivity, and lithium-ion diffusion coefficient of penta-graphene nanoribbons upon lithium adsorption. By adsorbing a lithium atom, these semiconductor nanoribbons become metal with a formation energy of -0.22

SUBMITTER: Tran TN 

PROVIDER: S-EPMC11495402 | biostudies-literature | 2024 Oct

REPOSITORIES: biostudies-literature