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

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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. This study provides a molecular level understanding of how solvent composition, in this case water/alcohol content, controls the activity of electrocatalytic hydrogenation

Original languageEnglish
JournalCatalysis Today
DOIs
Publication statusPublished - Jan 1 2019

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Keywords

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

ASJC Scopus subject areas

  • Catalysis
  • Chemistry(all)

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