RAMAN-SCATTERING, DRIFTS STUDIES AND MONTE-CARLO SIMULATIONS OF HEXACARBONYL METALS(0) ENCAPSULATED IN FAUJASITIC ZEOLITES

Hexacarbonyl metals (0) M(CO)(6) (M=Cr, Mo, W) were sorbed at low and high coverage into faujasitic zeolites. The low-temperature DRIFTS nu( CO) patterns of M(CO)(6) occluded at low coverage depend markedly on-t he structure of the host and particularly on the size of the extrafram ework cations. At high coverage supplementary splittings are observed for zeolites with small cations in the nu(CO) regions of the Raman and ATR-FTIR spectra. Monte Carlo simulations were used for predicting th e sites and energetics of sorbed and cosorbed molecules at low and hig h loading taking into accounts the zeolite-sorbate and sorbate-sorbate interactions.