PNNL

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 BZY on the Au electrode. Under charging conditions, the content of BZY on the Au electrode is decreased, while the content of other species is increased. Finally, we proposed a scheme that correlate the electric current running through the Au/solvent interface with the applied bias. 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.