@article{31656,
  author = {Miao Liu and Anubhav Jain and Ziqin Rong and Xiaohui Qu and Pieremanuele Canepa and Rahul Malik and Gerbrand Ceder and Kristin A Persson},
  title = {Evaluation of sulfur spinel compounds for multivalent battery cathode applications},
  abstract = {<p><span>The rapid growth of portable consumer electronics and electric vehicles demands new battery technologies with greater energy stored at a reduced cost. Energy storage solutions based on multivalent metals, such as Mg, could significantly increase the energy density as compared to lithium-ion based technology. In this paper, we employ density functional theory calculations to systematically evaluate the performance, such as thermodynamic stability, ion diffusivity and voltage, of a group of 3d transition-metal sulfur-spinel compounds (21 in total) for multivalent cathode applications. Based on our calculations, Cr</span><small><span>2</span></small><span>S</span><small><span>4</span></small><span>, Ti</span><small><span>2</span></small><span>S</span><small><span>4</span></small><span>\&nbsp;and Mn</span><small><span>2</span></small><span>S</span><small><span>4</span></small><span>\&nbsp;spinel compounds exhibit improved Mg</span><small><span>2+</span></small><span>\&nbsp;mobility (diffusion activation energy \&lt;650 meV) relative to their oxide counterparts, however the improved mobility comes at the expense of lower voltage and thereby lower theoretical specific energy. Ca</span><small><span>2+</span></small><span>\&nbsp;intercalating into Cr</span><small><span>2</span></small><span>S</span><small><span>4</span></small><span>\&nbsp;spinel exhibits a low diffusion activation barrier of 500 meV and a voltage of \~{}2 V, revealing a potential cathode for use in Ca rechargeable batteries.</span></p>},
  year = {2016},
  booktitle = {Energy \& Environmental Science},
  journal = {Energy \& Environmental Science},
  series = {Energy \& Environmental Science},
  volume = {9},
  pages = {3201 - 3209},
  month = {10/2016},
  issn = {1754-5692},
  doi = {10.1039/C6EE01731B},
  language = {eng},
}