First-Principles Study of the Adsorption of Carboxylic Acid on Cu(111)

摘要

The geometric structure and electronic properties of the adsorption of organic carboxylic acids on the closed-packed Cu(l 11) surface have been addressed by periodic density functional theory (DFT) calculations. We also have taken into account van der Waals (vdW) interaction by the VdW-DF method. The optimized structures show that formic and acetic acids have stable structures of molecular adsorption in clean copper surfaces. We find that the adsorption energies at 1/16 ML coverage are-0.27,-0.30 and-0.10 eV for formic, acetic, and propionic acid, respectively. On the other hand, in the case of vdW-DF, their adsorption energies increased to-0.63,-0.70 and-0.73 eV.