DFT modeling of adsorption of formaldehyde and methanediol anion on the (111) face of IB metals

Abstract

Gas-phase adsorption of formaldehyde and gas- and liquid-phase adsorption of the methanediol anion on the (111) face of copper, silver, and gold was modeled in terms of the density functional theory and the cluster model of the metal single-crystal surface. In the gas phase, formaldehyde was found to be physically adsorbed on the metals, while the methanediol anion was found to be chemisorbed. It exists on the surface in two different stable states. In aqueous solution, the H₃CO₂^- anion can spontaneously dissociate into the formate ion and two hydrogen atoms.