Design and Properties Prediction of AMCO3F by First-Principles Calculations

Computer simulation accelerates the rate of identification and application of new materials. To search for new materials to meet the increasing demands of secondary batteries with higher energy density, the properties of some transition-metal fluorocarbonates ([CO3F]3–) were simulated in this work as cathode materials for Li- and Na-ion batteries based on first-principles calculations. These materials were designed by substituting the K+ ions in KCuCO3F with Li+ or Na+ ions and the Cu2+ ions with transition-metal ions such as Fe2+, Co2+, Ni2+, and Mn2+ ions, respectively. The phase stability, electronic conductivity, ionic diffusion, and electrochemical potential of these materials were calculated by first-principles calculations. After taking comprehensive consideration of the kinetic and thermodynamic properties, LiCoCO3F and LiFeCO3F are believed to be promising novel cathode materials in all of the calculated AMCO3F (A = Li and Na; M = Fe, Mn, Co, and Ni). These results will help the design and discovery of new materials for secondary batteries.