First-Principles Study of Alkali and Alkaline Earth Ion Intercalation in Iron Hexacyanoferrate: The Important Role of Ionic Radius - Ling, Chen; Chen, Jiajun; Mizuno, Fuminori (Journal of physical chemistry. C, 2013)
Keywords: Applied sciences; Chemistry; Condensed matter: electronic structure, electrical, magnetic, and optical properties; Condensed matter: structure, mechanical and thermal properties; Diffusion in solids; Direct energy conversion and energy accumulation; Electrical engineering. Electrical power engineering; Electrical power engineering; Electrochemical conversion: primary and secondary batteries, fuel cells; Electrochemistry; Electrodes: preparations and properties; Electron states; Exact sciences and technology; General and physical chemistry; Methods of electronic structure calculations; Physics; Transport properties of condensed matter (nonelectronic); Deformation; Hexacyanoferrates; Interstitials; Energy density; Iron; Electrode material; Ionic radius; Optimization; Lithium battery; Sodium ions; Strong correlation; Density functional method; Kinetics; Diffusion; Cathodes