Directory
Pr. William GODDARD III
| When |
Jul 04, 2017 à 02:00 PM |
|---|---|
| Where |
Amphi Schrödinger |
| Contact |
C. Michel |
Quantum Mechanics based reaction mechanisms for Electrocatalysis: Oxygen Reduction on Pt and CO2, reduction on Cu and Oxygen Evolution on IrO2 and Oxidation Catalysis: selective oxidation of ethane, propane, and butane
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 catalytic reactions.
We will highlight some recent advances in such methodologies including:
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New methods of continuum solvation for electrochemical reactions (CANDLE)
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Grand canonical QM calculations of electrochemical catalysis at constant potential (instead of constant numbers of electrons)
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QM Metadynamics calculations of free energies of electrocatalysis at operational temperature and potential
which we will illustrate with recent applications to catalytic systems selected from:
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Selective oxidation of ethane, propane, and butane on transition metal catalysts such as VPO and MoVNbTeOx
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The reaction mechanism for the Electrocatalytic oxygen reduction reaction on Pt(111) and Pt alloys
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Critical potentials for CO2 reduction on (100) and (111) Cu surfaces to form hydrocarbon fuels at various pH (0 to 14)
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The reaction mechanism for the Electrocatalytic oxygen evolution on IrO2 and on Fe doped NiOOH
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The reaction mechanism for the oxygen evolution reaction (OER) on IrO2 electrocatalysts