Advances in theory and methods of quantum mechanics and in supercomputers are making it practical to consider first principles (de novo) predictions of the mechanisms of complex electrocatalytic reactions. We will highlight some recent advances in such methodologies including: RexPoN new generation reactive force fields with polarization and universal nonbond interactions RexPoN embedded Quantum Mechanics for battery and electrocatalysis applications which we will illustrate with recent applications to the reaction mechanisms for electrocatalysis including: The oxygen reduction reaction (ORR) on metals and alloys The CO2 reduction reaction on metals and alloys The oxygen evolution on metal oxides

Reaction mechanisms and design of electrocatalysts: oxygen reduction reaction (ORR), CO2 reduction reaction (CO2RR), and oxygen evolution reaction (OER)

2019 Spring National Meeting

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