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The atomistic description of the electrolyte at the electrode-electrolyte interface (EEI)

Goddard, William A. and Fortunelli, Alessandro and Cheng, Tao (2018) The atomistic description of the electrolyte at the electrode-electrolyte interface (EEI). In: 256th American Chemical Society National Meeting & Exposition, 19-23 August 2018, Boston, MA.

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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: QM Metadynamics calcns. of free energies of electrocatalysis at operational temp. and potential. Grand canonical QM calcns. of electrochem. catalysis at const. potential (instead of const. nos. of electrons) which we will illustrate with recent applications to catalytic systems selected from: The reaction mechanism for the Electrocatalytic oxygen redn. reaction on Pt(111) and Pt alloys. Reaction mechanisms Crit. potentials for CO_2 redn. on (100) and (111) Cu surfaces to form ethanol and ethylene. The reaction mechanism for the Electrocatalytic oxygen evolution reaction (OER). In particular, we will ext. from the simulations the predicted XPS chem. shifts and the OH vibrational frequencies for the species in the electrolyte that might be compared to future exptl. measurements to understand the nature of the electrode-electrolyte interface (EEI).

Item Type:Conference or Workshop Item (Paper)
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URLURL TypeDescription Website
Goddard, William A.0000-0003-0097-5716
Fortunelli, Alessandro0000-0001-5337-4450
Cheng, Tao0000-0003-4830-177X
Additional Information:© 2018 American Chemical Society.
Record Number:CaltechAUTHORS:20181101-130251785
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Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:90572
Deposited By: Tony Diaz
Deposited On:01 Nov 2018 21:03
Last Modified:03 Oct 2019 20:26

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