@article{35917,
  author = {Balachandran Radhakrishnan and Justin B Haskins and Kristian B Knudsen and Bryan D McCloskey and John W Lawson},
  title = {First-Principles Computational and Experimental Investigation of Molten-Salt Electrolytes: Implications for Li{\textendash}O2 Battery},
  abstract = {<p><span>Nitrate-based molten salts have been the most stable electrolytes in Li{\textendash}O</span><sub><span>2</span></sub><span>\&nbsp;electrochemical systems. While the high temperature of operation is a disadvantage, the molten-salt electrolytes offer a compelling inorganic alternative to both organic electrolytes and inorganic solid electrolytes. In this article, we explore the electrochemical and transport properties of the eutectic binary mixture, Li{\textendash}K/NO</span><sub><span>3</span></sub><span>, using\&nbsp;</span><em>ab initio</em><span>\&nbsp;simulations and compare against experimental studies. Our analysis of the eutectic mixture shows that the Li</span><sup><span>+</span></sup><span>\&nbsp;ions are the most mobile species while K</span><sup><span>+</span></sup><span>\&nbsp;and NO</span><sub><sup><span class="stack">3</span></sup></sub><sup><span class="stack">{\textendash}</span></sup><span>\&nbsp;ions have lower, comparable mobilities. The high mobility of the Li</span><sup><span>+</span></sup><span>\&nbsp;ion is found to result from its small atomic radius, which allows more transport through {\textquotedblleft}hopping{\textquotedblright} between solvation shells than larger ions such as K</span><sup><span>+</span></sup><span>. Furthermore,\&nbsp;</span><em>ab initio</em><span>\&nbsp;computations of band gaps show much larger stability windows than observed in experiments. Electrochemical stability analysis, performed for the first time using grand-potential analysis on liquid electrolytes, shows that the electrochemical window of the nitrate mixture is restricted by the interface reactions with the electrodes.</span></p>},
  year = {2021},
  booktitle = {The Journal of Physical Chemistry C},
  journal = {The Journal of Physical Chemistry C},
  series = {The Journal of Physical Chemistry C},
  volume = {125},
  pages = {3698 - 3705},
  month = {02/2021},
  issn = {1932-7447},
  url = {https://pubs.acs.org/doi/10.1021/acs.jpcc.0c09755},
  doi = {10.1021/acs.jpcc.0c09755},
  language = {eng},
}