Adsorption and stepwise decarbonylation of Re-2(CO)(10) on gamma-alumina: a theoretical study

Density functional approach was applied to study adsorption of dirhenium de cacarbonyl on gamma -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 incl udes O-bridge between octahedrally and tetrahedrally coordinated aluminium. The stepwise decarbonylation of Re,(CO)IO on alumina cluster model was stu died. The interactions energetics of rhenium subcarbonyls (Re-2(CO)(9), Re( CO)(4) and Re(CO)(3)) on alumina surface were investigated. The results rev eal that there is a correlation between calculated interaction energies and earlier experimental desorption studies. (C) 2001 Elsevier Science B.V. Al l rights reserved.