SEMINAR 

"Modeling of the Interface and Interphases in Li-ion Batteries"

Prof. Yue Qi, Ph.D. 

Department of Chemical Engineering & Materials Science Michigan State University, East Lansing, Michigan 

April 11, 2016 at 3:30 P.M., 112 OHR (Oliver H. Raymond Civil Engineering Building) 

Abstract

One of the most significant challenges for current and future lithium ion batteries is the smart structure design at the nanoscale and the control of electron and ion transport at the electrode/electrolyte interface. This issue is further complicated by the existence of ultrathin interphase layers (IL) covering the electrode, forming a complex heterogeneous electrode/IL/electrolyte interface. New computational methods are being developed to critically examine the different pathways of electrons and ions crossing this complex interface, that are critical to charge transfer, degradation mechanisms, and interphase design. The electrochemical reactions responsible for electrolyte degradation are examined using Density functional theory (DFT)-based methods. Examples are rigorous voltage calibration in DFT calculations and estimation of irreversible capacity loss agreeing well with experimental measurements. In order to understand how to design interphase materials with higher ionic conductivity, the dominating diffusing carriers and their diffusion pathways are predicted, as a function of the voltage of the electrode. The chemical-mechanical degradation at the artificial coatings is further investigated by molecular dynamics simulations with ReaxFF. The insights gained from these simulations have enhanced our understanding on battery degradation mechanisms and inspired new designs across various length scales (nano to vehicle applications). 

Biography

Dr. Yue Qi is an associate professor in the Chemical Engineering and Materials Science Department at Michigan State University. She received her dual-B.S. degrees in Materials Science and Engineering and Computer Sciences from Tsinghua University in 1996 and her Ph.D. in Materials Science from California Institute of Technology in 2001. She was a co-recipient of 1999 Feynman Prize in Nanotechnology for Theoretical Work during her PhD study. After receiving her Ph.D. degree, she spent 12 years working in the Chemical Sciences and Materials Systems Lab, General Motors R&D Center. She led a multi-scale modeling research effort to solve problems related to forming and machining of lightweight alloys, and developing energy materials for batteries and fuel cells. She won three GM Campbell awards for outstanding research on various topics and a TMS Young Leader Professional Development Award. 

This seminar is hosted by the students of MRS-UK.

“Why would Telsa Motors partner with some Canadian?”

Jeff Dahn, Dalhousie University, Halifax, Canada

11 a.m. on Wednesday, April 20th, Robotics Manufacturing Building (RMB) Room 323 

Abstract: Lithium-ion batteries are amazing.  They power our phones, tools and now vehicles.  Unfortunately they eventually die.  Creating a Li-ion cell that lasts a long time (decades) is very difficult but proving that it will is much more difficult.  I will discuss the reasons why Li-ion batteries die and how advanced diagnostics can be used to select new electrolyte formulations that improve the lifetime of Li-ion cells to the decades-long scale.  Tesla will enter into a 5 year research partnership with us in June 2016.  

Prof. Dahn is recognized as one of the pioneering developers of lithium-ion batteries.  His recent research concentrates on the application of combinatorial materials science methods to battery and fuel cell problems.  

http://www.dal.ca/diff/dahn.html

This seminar is hosted by the NSF EPSCoR award through the Energy Storage Seminar Series in Pillar 3.

contact: Susan Odom, Department of Chemistry

"Electron-Donating Phenothiazines for Energy Storage Applications"

Prof. Susan A. Odom

Department of Chemistry, University of Kentucky

Phenothiazine derivatives have seen widespread use as stable electron-donating organic compounds with generally stable oxidized states, which makes them an attractive core for functionalization for use in electrochemical energy storage applications. With phenothiazine itself as a starting material, functionalization of the 3, 7, and 10 positions is facile, providing options to modify redox potentials and improve stability in both the neutral and singly oxidized (radical cation) states. Additionally, this ring system can be built from aryl amines and aryl bromides, allowing for the production of compounds with even more functionalization, including incorporating groups at the 1 and 9 positions and – in some cases – at every sp₂-hybridized C atom in the aromatic core. In many cases, computational studies have predicted what we have observed experimentally, and often guides our design of next-generation materials. This presentation focuses on the characterization of phenothiazine derivatives, both from experimental and computational approaches, and includes results from their incorporation into lithium-ion batteries as electrolyte additives for overcharge protection as well as studies toward using them in non-aqueous redox flow batteries as catholytes. 

This seminar is part of the 2015-16 Energy Storage Seminar Series at UK supported by NSF EPSCoR under Award No. 1355438.

"Energy Storage for the Electric Grid – MegaWatts from picoWatts"

Sean J. Hearne, Sandia National Laboratories

Abstract: The rapid expansion of renewable generation onto the US electric grid is driving the need for new grid energy storage options. The impetus for this need is largely based on the variable nature of renewable energy, which can cause instabilities in power delivery and directly impact our daily lives (e.g. our ability to watch Netflix). However, the deployment of energy storage technologies is hampered by high initial cost, often inadequate service lifetimes, and the low monetary value of the services provided. In this presentation, we will discuss the current state of drivers for the utilization of grid energy storage and dive into a few specific examples of how nano-science is being used to understand and control degradation in Li-ion batteries.

Bio: Sean Hearne, Ph.D. Is the manager of the CINT Science group at the Center for Integrated Nanotechnologies (CINT) at Sandia National Laboratories, Albuquerque, New Mexico. The CINT user facility is one of five DOE office of Basic Energy Science funded nanoscience research centers whose mission is to advance the frontiers of nanotechnology. Research efforts within the CINT Science group span energy storage, microscopy, nanofabrication, nanoparticle synthesis and the CINT Discovery Platforms^TM. Prior to managing the CINT Science group, he was the program manager of the Office of Electricity Delivery and Energy Reliability’s Energy Storage program at Sandia National Labs. Sean has a long standing interest in energy storage ranging from fundamental material science in both the transportation and grid sectors and has worked extensively with state and federal agencies on deployment of storage technologies.

Sandia National Laboratories is a multiprogram laboratory managed and operated by Sandia Corporation, a Lockheed-Martin Company, for the U.S. Department of Energy under Contract No. DE-AC04-94AL85000.

"Unique Electrochemical and Optical Properties of Metal Nanoparticle Assemblies"

Prof. Francis Zamborini, University of Louisville, Department of Chemistry 

http://louisville.edu/chemistry/directory/faculty/zamborini

Thursday, November 5th, 4 pm

Room 203,  Erikson Hall (directions: http://ukcc.uky.edu/cgi-bin/dynamo?maps.391+campus+0050)

host: Prof. Doo Young Kim

This seminar is funded by NSF EPSCoR award 1355438.