Stereoselective hydrogenation of acetylene on copper catalysts: A quantum-chemical study

Abstract

The structure of the alkyne adsorption complex on the copper surface is favorable for the stereoselective formation of cis isomers in the hydrogenation reaction. The pathway of dissociative hydrogen adsorption on copper is reported. It is assumed that the electron-donating promoter acts to reduce the electron work function of the copper catalyst by partially covering or "decorating" the surface of the copper particles. © 2008 MAIK Nauka.