Dissimilar Diffusion Mechanisms of Li⁺, Na⁺, and K⁺ Ions in Anhydrous Fe-Based Prussian Blue Cathode.

ABSTRACT: Prussian Blue (PB, AFe[Fe(CN)₆], where A = Li, Na, K, etc.), a three-dimensional (3D) metal-organic framework (MOF), emerges as a promising cathode material, particularly for next-generation Na- and K-ion batteries. However, the microscopic occupation positions and diffusion behaviors of A⁺ ions in the unit cell have been inadequately elucidated. This study systematically compares the diffusion mechanisms of multiple Li⁺, Na⁺, and K⁺ ions using density functional theory calculations. We clarified the new stable occupation sites for Li⁺ and Na⁺ ions: the face-centered (FC) 24d and off-FC 48g sites, respectively. The smaller ionic radii of Li⁺ and Na⁺ ions contribute to their enhanced Co

SUBMITTER: Ito D 

PROVIDER: S-EPMC12291462 | biostudies-literature | 2025 Jul

REPOSITORIES: biostudies-literature