Yang Lab presents "Fractional charge density functional theory elucidates electro-inductive and electric field effects at electrochemical interfaces"

The application of external voltages to self-assembled monolayers formed on electrodes allows for dynamic tuning of the properties of the constituent molecules. The electrode and the applied voltage give rise to two main effects on the molecules, the electro-inductive and electric field effects, both of which significantly alter their chemical properties and reactivity. Dr. Jun-Hyeong Kim and Prof. Weitao Yang present fractional charge density functional theory coupled with a model electrode and a continuum model solvent (FC-DFT+) to offer quantitative insights into these effects. FC-DFT+ accurately predicts the slope of C equivalent to N frequency vs. voltage curve, its frequency-flattening behavior, and ionic strength dependence of the slope. They show that the frequency flattening arises from electro-inductive effects, particularly when the electron count encounters the HOMO-LUMO gap. Learn more about the Yang Lab's work in a recent Proceedings Of The National Academy Of Sciences Of The United States Of America available here.