COLL Ramanathan Nagarajan  Wednesday, March 30, 2011 

402 - Ab initio based modeling of perovskites for solid oxide fuel cell cathodes

Yueh-Lin Lee, Prof. Dane Morgan, Jesper Kleis PhD, Prof. Jan Rossmeisl Materials Science Program, University of Wisconsin-Madison, Madison, Wisconsin, United States; Department of Materials Science and Engineering, University of Wisconsin-Madison, Madison, Wisconsin, United States; Center for Atomic-scale Materials Design, Technical University of Denmark, Lyngby, Denmark

Our ability to improve perovskite solid oxide fuel cell (SOFC) cathode performance is limited by the complexity of the oxygen reduction reaction (ORR) and perovskite surface/bulk defect chemistry. Key challenges in understanding perovskites for SOFCs include defect interactions, changes in defect energetics near surfaces, and surface kinetics associated with the ORR. In this talk we will use ab initio techniques to model perovskite defect chemistry in the bulk and near the surface. Furthermore, we show how a descriptor approach can be used to predict oxygen reduction catalytic activity from ab initio energetics. This descriptor approach opens the door to ab initio design of more active SOFC cathode catalysts.

Wednesday, March 30, 2011 09:30 AM
Molecular Processes at Oxide Surfaces (09:00 AM - 11:30 AM)
Location: Disney's Grand Californian Hotel
Room: Sequoia Blrm G


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