Adsorption and stepwise decarbonylation of Re2(CO)10 on γ-alumina: a theoretical study

Density functional approach was applied to study adsorption of dirhenium decacarbonyl on γ-alumina (1 1 0). Two different surface O-bridges were considered as an active site; the first site has an oxygen atom between two octahedrally coordinated aluminium whereas the second adsorption site includes O-bridge between octahedrally and tetrahedrally coordinated aluminium. The stepwise decarbonylation of Re2(CO)10 on alumina cluster model was studied. The interactions energetics of rhenium subcarbonyls (Re2(CO)9, Re(CO)4 and Re(CO)3) on alumina surface were investigated. The results reveal that there is a correlation between calculated interaction energies and earlier experimental desorption studies.