"Computational Investigation of the Structural and Electrolyte Properties of Li4P2S6, Na4P2S6, and Li2Na2P2S6"
Wednesday, November 6, 2019 - 12:00pm to 1:00pm
Dr. Natalie Holzwarth | Wake Forest University
Alkali-metal hexathiohypodiphosphate materials Li4P2S6 and Na4P2S6 and their alloys are of interest to the effort of developing all solid state batteries. While Li4P2S6 has been identified as an unwanted decomposition product in the preparation of lithium thiophosphate electrolytes with very poor ionic conductivity, Na4P2S6 appears to be a competitive electrolyte for sodium ion batteries. Recent experiments have provided new structural and electro-chemical results which prompt a reexamination of previous computational studies on these materials and also prompt an investigation of their alloys, resulting in the prediction of a new promising Na ion electrolyte having the composition Li2Na2P2S6. This talk is largely based on the work of WFU graduate student Yan Li with experimental results from Dr. Zachary Hood from MIT and was recently reported at the 236th Meeting of the Electro-chemical Society. Dr. Natalie Holzwarth is a professor in the Department of Physics at Wake Forest University. She obtained her bachelor of science in chemical physics at MIT and her PhD in physics from the University of Chicago. Her postdoctoral appointments include the University of Toronto, the University of Pennsylvania, and Exxon Research and Engineering. Lunch will be served at 11:30 am. Hosted by Dr. Olivier Delaire