Inorganic-Electrochemistry Seminar

Monday, June 19, 2017

4:00pm to 5:00pm

Noyes 147 (J. Holmes Sturdivant Lecture Hall)

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

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,

Abtract

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

For more information, please contact Patricia Anderson by phone at 626-395-6022 or by email at [email protected].

Event Series

Inorganic-Electrochemistry Seminar Series

Event Sponsors

Division of Chemistry and Chemical Engineering More Events from this Sponsor