Quantum-chemical modeling of ethylene and acetylene adsorption on gold clusters

Abstract

The interaction of ethylene and acetylene molecules with planar (2D) and nonplanar (3D) gold clusters Au n (n = 10, 12, 20) was studied by the density functional theory (DFT) method. The coordination of hydrocarbons at the vertices, edges, and fragments of the Au3 cluster was shown to form π, di-σ, and μ type complexes, respectively. The standard Gibbs energy and the C-C bond length of the hydrocarbon change during its adsorption in the series μ > di-σ > π complexes. The highest selectivity in adsorption of acetylene relative to that of ethylene was achieved on Au12 (3D) and Au20 (2D) clusters.