Ion Kinetics and Capacity Tailoring in Stacked Graphdiyne by Functionalization.

ABSTRACT: Stacked two-dimensional (2D) materials as bulk materials are more practical to be anodes of Li-ion batteries than their monolayers due to the easier operation, while the ion kinetics and capacity are usually deteriorated by the geometric constraint in stacked structures. Herein, we perform first-principles calculations to explore anode performances of the stacked graphdiyne (GDY) where the functional group is intercalated to enlarge the interlayer distance. Compared to the monolayer GDY, which has a diffusion barrier of only 0.315 eV and capacity as high as LiC₃, the pristine stacked GDY presents lower capacity (LiC₆) and higher diffusion barrier (0.638-0.922 eV) due to the geometric constraint, while after functionalization, the stacked GDY exhibits excellent propert

SUBMITTER: Zhu Z 

PROVIDER: S-EPMC9996760 | biostudies-literature | 2023 Mar

REPOSITORIES: biostudies-literature