What question did this study set out to answer?

To elucidate the atomic-scale reaction mechanisms, active centers, and electrical double layer effects governing ethanol electrooxidation on palladium in alkaline media.

February 17, 2014The Journal of Physical Chemistry C

Role of Water and Adsorbed Hydroxyls on Ethanol Electrochemistry on Pd: New Mechanism, Active Centers, and Energetics for Direct Ethanol Fuel Cell Running in Alkaline Medium

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To elucidate the atomic-scale reaction mechanisms, active centers, and electrical double layer effects governing ethanol electrooxidation on palladium in alkaline media.
Simulated a simplified electrical double layer under active potential ranges using first-principles calculations combined with molecular dynamics.
Decoupled the mechanistic influences of the inner Helmholtz layer and outer Helmholtz layer while validating reaction pathways against in situ FTIR spectroscopy data.
Identified adsorbed hydroxyl species rather than bare palladium atoms as the catalytic active centers that facilitate C–H bond cleavage.
Showed that concerted dehydrogenation pathways directly yield acetaldehyde and acetate while avoiding multiple conventional reaction intermediates.
Demonstrated that water dissociation, governed by the inner Helmholtz layer, constitutes the primary route generating electric current rather than hydrogen desorption.

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Implication

First-principles simulation reveals adsorbed hydroxyls drive ethanol electrooxidation on palladium catalysts, highlighting double-layer mechanisms for alkaline direct ethanol fuel cells.

Cite This Study

Sheng et al. (2014) studied this question.

synapsesocial.com/papers/6a9552aac163d75667fa832c https://doi.org/10.1021/jp407978h

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Implication

First-principles simulation reveals adsorbed hydroxyls drive ethanol electrooxidation on palladium catalysts, highlighting double-layer mechanisms for alkaline direct ethanol fuel cells.

Role of Water and Adsorbed Hydroxyls on Ethanol Electrochemistry on Pd: New Mechanism, Active Centers, and Energetics for Direct Ethanol Fuel Cell Running in Alkaline Medium

Key Points

Discussion

Implication

Cite This Study

Role of Water and Adsorbed Hydroxyls on Ethanol Electrochemistry on Pd: New Mechanism, Active Centers, and Energetics for Direct Ethanol Fuel Cell Running in Alkaline Medium

Key Points

Discussion

Implication

Cite This Study

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