Metalation and DFT studies of metal organic frameworks UiO-66(Zr) with vanadium chloride as allyl alcohol epoxidation catalyst

UiO-66(Zr)-V as metal organic framework was prepared by metalation of the UiO-66(Zr) nodes with VCl3. The characterization of the prepared catalyst was carried out using XRD, EDX, FT IR, BET, ICP, Raman, DRS, SEM and XPS techniques. The density functional theory (DFT) was used in order to find the most stable position of the vanadium of metallated UiO-66(Zr). It was found that UiO-66(Zr)-V has been generated via metalation of V(V) ions with two OH groups of Zr-based nodes. The XPS results confirmed DFT studies. The catalytic activity of UiO-66(Zr)-V for epoxidation of some allyl alcohols such as trans-2-hexene-1-ol, geraniol, 1-octene-3-ol and 3-methyl-2-buten-1-ol with 46–97% conversions and 100% selectivity is considerable.