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Quantum Mechanics and Based Reaction Mechanisms for Electrocatalysis: Oxygen Reduction on PtCO2 Reduction on Cu, and Oxygen Evolution on Fe Doped NiOOH

Monday, June 19, 2017
4:00 PM - 5:00 PM
Location: Noyes 147 (J. Holmes Sturdivant Lecture Hall)
William A. Goddard III, Charles and Mary Ferkel Professor of Chemistry, Materials Science, and Applied Physics; Director, Materials and Process Simulation Center (MSC), Chemistry, Caltech



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:

·Grand canonical QM calculations of electrochemical catalysis at constant potential (instead of constant numbers of electrons)

·QM Metadynamics calculations of free energies of electrocatalysis at operational temperature and potential

which we will illustrate with recent applications to catalytic systems including:

·The reaction mechanism for the Electrocatalytic oxygen reduction reaction on Pt(111) and Pt alloys

·Critical potentials and reaction mechanisms for CO2 reduction to form hydrocarbon fuels on (100) and (111) Cu surfaces at various pH (0 to 14)

·Acceleration of CO2 reduction on nanoparticles

·The MEOM mixed oxide-metal mechanism for accelerated CO2 reduction

·The reaction mechanism for the Electrocatalytic oxygen evolution on Fe doped NiOOH


Series: Inorganic-Electrochemistry Seminar
For more information, please phone 626-395-6022 or email

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