Y-doped Li8ZrO6: A Li-Ion Battery Cathode Material with High Capacity.

@article{Huang2015YdopedLA,
  title={Y-doped Li8ZrO6: A Li-Ion Battery Cathode Material with High Capacity.},
  author={Shuping Huang and Benjamin E Wilson and Bo Wang and Yuan Yi Fang and Keegan Buffington and Andreas Stein and Donald G. Truhlar},
  journal={Journal of the American Chemical Society},
  year={2015},
  volume={137 34},
  pages={10992-1003}
}
We study--experimentally and theoretically--the energetics, structural changes, and charge flows during the charging and discharging processes for a new high-capacity cathode material, Li8ZrO6 (LZO), which we study both pure and yttrium-doped. We quantum mechanically calculated the stable delithiated configurations, the delithiation energy, the charge flow… CONTINUE READING