Co2 Activation and Dissociation Over Ag(111) Surfaces in the Presence of Surface Charge Density: A Static Gas Phase Dft Study

The CO2 reduction reaction pathways on Ag in the presence of surface plasmons are of strong interest in photocatalysis. Here, two Density Functional Theory (DFT) approaches are proposed to localize charges at the Ag surface to mimic surface plasmon excitation. These calculations predict charge localization at the outermost surface layer, a result confirmed via light excitation at the plasmon resonance modeled by Density Functional Tight Binding …