DFT modeling of the methanediole anion gas-phase adsorption on low-index monocrystal faces of copper, silver and gold

Abstract

In this paper, quantum chemical modeling of the methanediole anion gas-phase adsorption on (011),
(011) and (111) faces of Cu, Ag and Au is carried out by means of density functional theory (B3LYP hybrid
functional). Adsorption surfaces were modeled with Me25 and Me31 two-layer clusters. Results shows that
сhemisorption bond forms with oxygen atom placed in bridge position on (001) and (011) faces and close to
on top position on (111) face. Silver has the lowest activity to H3CO2 – regardless of the face orientation. The
adsorption energy of H3CO2
– decreases in series: (011) < (001) < (111) for all IB-metals. Modeling the
methanediole anion dissociative adsorption shows that H3CO2
– decomposition in gas phase occurs only on
(111) face of copper and on (011) face of gold.