First principles based theory and applications to understanding and developing improved catalysts and membranes for fuel cells

Abstract

We will summarize recent advances in First-principles based methods for characterizing and improving the performance of fuel cells, with topics selected from the effect of alloys on the reaction mechanism for the Oxygen Redn. Reaction (ORR), the structure and performance of the electrolyte membranes, the ReaxFF reactive force for atomistic descriptions of the reactive and transport properties.

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