Abstract
Probing the electrochemistry of single molecules is a direct pathway toward a microscopic understanding of a variety of electron transfer processes related to energy science, such as electrocatalysis and solar fuel cells. In this context, Zaleski et al. recently studied the single electron transfer reaction of the dye molecule rhodamine-6G (R6G) by electrochemical single molecule surface-enhanced Raman spectroscopy (EC-SMSERS) (J. Phys. Chem. C 2015, 119, 28226−28234). In that work, the reductions of the dye molecule R6G were not only observed in the same potential range as in the ensemble surface cyclic voltammogram but also seen under some less negative potentials. Aiming to understand and explain this experiment theoretically, we relate the binding energy of R6G+ adsorbed on a silver nanoparticle (AgNP) to its reduction potential and further use periodic density functional theory to calculate this adsorption energy at different local surface sites. Well-defined crystal facets and defective surfaces, ar...
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