How can density functional theory help to design new battery systems moving beyond Li-ion?
Postdoctoral Research Fellow
Lawrence Berkeley National Laboratory
12 PM, Wednesday, February 8th, 2017
1065 Kemper Hall
Abstract: As the monovalent Li-ion battery technologies rapidly approaching their theoretical limits, attentions have been paid on the development of divalent Mg-ion batteries due to its potential to increase energy density by shuttling and storing multiple charges per each ion. In this seminar I will discuss the state of the art Mg battery technology and point out the challenges we are facing to push this technology forward. As part of the theoretical effort in the Joint Center for Energy Storage Research (JCESR) hub, I use the first-principles approach to understand batteries’ function at the molecular scale and to provide insights for bottom-up designing of new battery systems. One of the key phenomena I am focusing on is the ion transport process across the electrolyte-cathode interface, where the ions are firstly desolvated from the liquid electrolyte and then inserted into the bulk cathode. Here I will demonstrate how to use density functional theory to examine the thermodynamic driving force of the ion desolvation process at a given cathode surface and to predict the kinetics associated with this process. A good understanding of the ion transport process at the electrolyte-cathode interface is prerequisite towards designing new Mg batteries with higher capacity and better charging/discharging rates.
Biography: Dr. Wan received her B.S. in Material Science and Engineering from Chongqing University in China in 2008 and Ph.D. in Material Science and Engineering from Iowa State University in 2013. She is currently a postdoctoral research fellow at the Molecular Foundry, Lawrence Berkeley National Laboratory. Her current research at the Molecular Foundry focuses on (1) simulating and interpreting X-ray absorption spectra for energy-related materials; (2) studying ion and electron transport at the liquid-solid interfaces (DOE-JCESR project) (3) examining H2 dissociation and diffusion through a solid-solid interface (DOE-HyMARC project).