Key Laboratory for Renewable Energy, Beijing Key Laboratory for New Energy Materials and Devices, National Laboratory for Condensed Matter Physics, Institute of Physics, Chinese Academy of Sciences , Beijing 100190, China.
School of Physical Sciences, University of Chinese Academy of Sciences , Beijing 100049, China.
ACS Appl Mater Interfaces. 2017 Apr 19;9(15):13255-13261. doi: 10.1021/acsami.7b03304. Epub 2017 Apr 10.
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 ([COF]) 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 KCuCOF with Li or Na ions and the Cu ions with transition-metal ions such as Fe, Co, Ni, and Mn 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, LiCoCOF and LiFeCOF are believed to be promising novel cathode materials in all of the calculated AMCOF (A = Li and Na; M = Fe, Mn, Co, and Ni). These results will help the design and discovery of new materials for secondary batteries.
计算机模拟加速了新材料的识别和应用。为了寻找新的材料来满足具有更高能量密度的二次电池的日益增长的需求，本工作基于第一性原理计算，将一些过渡金属氟碳酸盐 ([COF]) 的性质模拟为用于锂离子和钠离子电池的正极材料。这些材料通过用 Li 或 Na 离子取代 KCuCOF 中的 K 离子，用 Fe、Co、Ni 和 Mn 等过渡金属离子取代 Cu 离子来设计。通过第一性原理计算，计算了这些材料的相稳定性、电子电导率、离子扩散和电化学势。综合考虑动力学和热力学性质后，LiCoCOF 和 LiFeCOF 被认为是所有计算的 AMCOF（A = Li 和 Na；M = Fe、Mn、Co 和 Ni）中很有前途的新型正极材料。这些结果将有助于设计和发现二次电池的新材料。
