Abstract
The adsorption of ethylene on bimetallic CuVn+/0 (n=1–5) clusters were studied employing density functional theory calculations. The most stable structures of [CuVn(C2H4)]+/0 (n=1–5) clusters were predicted. Ethylene is adsorbed on bimetallic CuVn+/0 (n=1–5) in both the π and di-σ bonded modes. The di-σ bonded clusters are favorable energetically to the π bonded species. Ethylene interacts with the doped Cu only in the π bonded mode. The binding energies, ionization potentials and adsorption energies of [CuVn(C2H4)] (n=1–5) clusters were calculated. The results indicate that the doped Cu improves the adsorption selectivity of ethylene on small size vanadium clusters.
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