Electro-reduction of organics on metal cathodes: A multiscale-modeling study of benzaldehyde on Au (111)

Manh Thuong Nguyen; Sneha A. Akhade; David C. Cantu; Mal Soon Lee; Vassiliki Alexandra Glezakou; Roger Rousseau

doi:10.1016/j.cattod.2019.05.067

Electro-reduction of organics on metal cathodes: A multiscale-modeling study of benzaldehyde on Au (111)

Manh Thuong Nguyen, Sneha A. Akhade, David C. Cantu, Mal Soon Lee, Vassiliki Alexandra Glezakou, Roger Rousseau

Research output: Contribution to journal › Article › peer-review

15 Scopus citations

Abstract

We present a multiscale modeling study on the electro-reduction of benzaldehyde (BZY) on Au(111) under realistic electrochemical conditions. To model the electrochemical cell, we adopt a capacitor model in which complex solvents are confined between a Au cathode and a carbon anode. Classical molecular dynamics simulations reveal that electrode charge density and the presence of alcohol show strong effects on the density, adsorption geometry and dynamics of benzaldehyde on the Au electrode. Under charging conditions, the surface concentration of benzaldehyde on the Au electrode decreases, while the content of other species increases. Finally, we proposed a scheme that correlates the electric current running through the Au/solvent interface with the applied bias.

Original language	English
Pages (from-to)	39-46
Number of pages	8
Journal	Catalysis Today
Volume	350
DOIs	https://doi.org/10.1016/j.cattod.2019.05.067
State	Published - Jun 15 2020
Externally published	Yes

Funding

This work was supported by the Chemical Transformation Initiative at Pacific Northwest National Laboratory (PNNL),conducted under the Laboratory Directed Research and Development Program at PNNL ,. Computational resources were provided by PNNL Research Computing and the National Energy Research Scientific Computing Center, a DOE user facility, located at Lawrence Berkeley National Laboratory. PNNL is operated by Battelle for the US Department of Energy. This work was supported by the Chemical Transformation Initiative at Pacific Northwest National Laboratory (PNNL),conducted under the Laboratory Directed Research and Development Program at PNNL,. Computational resources were provided by PNNL Research Computing and the National Energy Research Scientific Computing Center, a DOE user facility, located at Lawrence Berkeley National Laboratory.PNNL is operated by Battelle for the US Department of Energy.

Keywords

Benzaldehyde reduction
Electrocatalysis
Simulated I-V curve
Solvent effects
Theoretical electrochemistry

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10.1016/j.cattod.2019.05.067

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title = "Electro-reduction of organics on metal cathodes: A multiscale-modeling study of benzaldehyde on Au (111)",

abstract = "We present a multiscale modeling study on the electro-reduction of benzaldehyde (BZY) on Au(111) under realistic electrochemical conditions. To model the electrochemical cell, we adopt a capacitor model in which complex solvents are confined between a Au cathode and a carbon anode. Classical molecular dynamics simulations reveal that electrode charge density and the presence of alcohol show strong effects on the density, adsorption geometry and dynamics of benzaldehyde on the Au electrode. Under charging conditions, the surface concentration of benzaldehyde on the Au electrode decreases, while the content of other species increases. Finally, we proposed a scheme that correlates the electric current running through the Au/solvent interface with the applied bias.",

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AU - Cantu, David C.

AU - Lee, Mal Soon

AU - Glezakou, Vassiliki Alexandra

AU - Rousseau, Roger

PY - 2020/6/15

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AB - We present a multiscale modeling study on the electro-reduction of benzaldehyde (BZY) on Au(111) under realistic electrochemical conditions. To model the electrochemical cell, we adopt a capacitor model in which complex solvents are confined between a Au cathode and a carbon anode. Classical molecular dynamics simulations reveal that electrode charge density and the presence of alcohol show strong effects on the density, adsorption geometry and dynamics of benzaldehyde on the Au electrode. Under charging conditions, the surface concentration of benzaldehyde on the Au electrode decreases, while the content of other species increases. Finally, we proposed a scheme that correlates the electric current running through the Au/solvent interface with the applied bias.

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KW - Electrocatalysis

KW - Simulated I-V curve

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Electro-reduction of organics on metal cathodes: A multiscale-modeling study of benzaldehyde on Au (111)

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Keywords

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