Search results for "Supported metal clusters"

DFT studies on catalytic properties of isolated and carbon nanotube supported Pd9 cluster. Part II. Hydro-isomerization of butene isomers

2010

The processes involved in the butene hydro-isomerization, occurring on a small palladium cluster in the presence of dissociated hydrogen, have been investigated by means of DFT and DFT/MM approaches. This study has been performed both on an isolated (unsupported) Pd(9) cluster and on the same cluster when it is supported on a portion of a single-walled armchair(6,6) carbon nanotube. The study follows another investigation which has already been published concerning the adsorption, fragmentation and diffusion of hydrogen on the same metal cluster. The main aspects involved in the parallel reaction steps of the whole hydro-isomerization mechanisms are not strongly affected by the presence of …