First principles based theory and applications to understanding and developing new catalysts for energy and fuels

Abstract

We will summarize recent advances in First-principles based methods for catalysis and surface reactions and the application of these methods for predicting catalytic processes on surfaces with a focus on the Oxygen Redn. Reaction (ORR) The Oxygen Evolution Reaction (OER), and Selective activation and functionalization for various metallic and oxide electrodes and catalysts.

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