NEES Teleseminars

Event Information

EFRC NEES Teleseminar - Kevin Leung
Thursday, January 25, 2018
4:00 p.m.-5:00 p.m.
2168 AVW
For More Information:
Elizabeth Lathrop
301 405 7801

Speaker: Kevin Leung, Sandia National Laboratories, Albuquerque, NM

Energy Frontier Research Center - NEES Principal Investigator Kevin Leung from Sandia National Laboratories (NM) will be the guest speaker for the NEES Teleseminar.

Title: Towards Electric Double Layer DFT Calculations in Batteries


The concepts of electrified interfaces and electric double layers (EDL) are foundational to electrochemistry. In condensed phase electronic structure (like Density Functional Theory) calculations, however, modeling of EDL effects is arguably in its infancy.  This presentation will attempt to give a unified view of atomic length scale computational electrochemistry by drawing on examples from multiple research areas like supercapacitors, fuel cells, and batteries.  It will be argued that modeling the electrified interfaces of lithium ion and related high energy batteries presents special challenges due to the need to account for both Li+ and electron motion. Some widely used but incorrect assumptions made in the battery modeling community will be highlighted. Finally, the special case of electrodes which are small polaron conductors but not metallic conductors, will be emphasized.

This Event is For: Graduate • Faculty • Post-Docs

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