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COMPUTATIONAL SCIENCES, SEMINAR ANNOUNCEMENT

“First-Principles Prediction and Design of Materials for Energy”

Kristin Persson, LBNL

Tuesday, April 19, 2011 at 3:30 p.m.
(Refreshments at 3:00 pm)
327 McVey Hall

ABSTRACT

First-principles calculations have reached the degree of accuracy needed for making quantitative predictions of materials properties relevant for a wide variety of important technologies. In this talk I will briefly describe the methods and go through a few examples where I have applied these methods to research areas relevant for energy applications. These examples include: 1) Li-ion battery carbon anode optimization for higher rate and low temperature performance, 2) Platinum catalyst stability in acid electrolytes relevant for low-temperature fuel cells and 3) Optimizing particle morphology for under aqueous conditions. Lastly, I will introduce and briefly describe the collaborative effort between LBNL and MIT towards a publicly accessible Materials Properties Database.