Structural and Kinetic DFT Characterization of Materials to Rationalize Catalytic Performance |
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Authors: | N Armata G Baldissin G Barone R Cortese V D’Anna F Ferrante S Giuffrida G Li Manni A Prestianni T Rubino D Duca |
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Affiliation: | (1) Dipartimento di Chimica Fisica “F. Accascina”, Università degli Studi di Palermo, viale delle Scienze Ed.17, 90128 Palermo, Italy;(2) Dipartimento di Chimica Inorganica e Analitica “S. Cannizzaro”, Università degli Studi di Palermo, viale delle Scienze Ed.17, 90128 Palermo, Italy |
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Abstract: | This review shortly discusses recent results obtained by the application of density functional theory for the calculations
of the adsorption and diffusion properties of small molecules and their reactivity on heterogenous catalytic systems, in the
ambit of the Nanocat project. Particular focus has been devoted to palladium catalysts, either in atomic or small cluster
form. Some protocols have been tested to obtain efficient ways able to treat the electronic and geometric influence of supports
like zeolites and carbon nanotubes on the catalytic properties of palladium. The hydroisomerization of cis-but-2-ene is discussed as model reaction on supported and unsupported Pd clusters. Some preliminary results on the structural
investigation of systems formed by a palladium clusters and block copolymers are also presented. |
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Keywords: | DFT methods Surface processes Heterogeneous catalysis Reaction path modelling |
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