@article{32573,
  author = {Daniil A Kitchaev and Zhengyan Lun and William D Richards and Huiwen Ji and Raphaële J Clément and Mahalingam Balasubramanian and Deok-Hwang Kwon and Kehua Dai and Joseph K Papp and Teng Lei and Bryan D McCloskey and Wanli Yang and Jinhyuk Lee and Gerbrand Ceder},
  title = {Design principles for high transition metal capacity in disordered rocksalt Li-ion cathodes},
  abstract = {<p><span>The discovery of facile Li transport in disordered, Li-excess rocksalt materials has opened a vast new chemical space for the development of high energy density, low cost Li-ion cathodes. We develop a strategy for obtaining optimized compositions within this class of materials, exhibiting high capacity and energy density as well as good reversibility, by using a combination of low-valence transition metal redox and a high-valence redox active charge compensator, as well as fluorine substitution for oxygen. Furthermore, we identify a new constraint on high-performance compositions by demonstrating the necessity of excess Li capacity as a means of counteracting high-voltage tetrahedral Li formation, Li-binding by fluorine and the associated irreversibility. Specifically, we demonstrate that 10–12% of Li capacity is lost due to tetrahedral Li formation, and 0.4–0.8 Li per F dopant is made inaccessible at moderate voltages due to Li–F binding. We demonstrate the success of this strategy by realizing a series of high-performance disordered oxyfluoride cathode materials based on Mn</span><small><span>2+/4+</span></small><span>&nbsp;and V</span><small><span>4+/5+</span></small><span>&nbsp;redox.</span></p>},
  year = {2018},
  journal = {Energy & Environmental Science},
  volume = {11},
  pages = {2159 - 2171},
  month = {05/2018},
  issn = {1754-5692},
  doi = {10.1039/c8ee00816g},
  language = {eng},
}