期刊
TOPICS IN CATALYSIS
卷 52, 期 4, 页码 444-455出版社
SPRINGER/PLENUM PUBLISHERS
DOI: 10.1007/s11244-008-9176-y
关键词
DFT methods; Surface processes; Heterogeneous catalysis; Reaction path modelling
资金
- European Community [NMP3-CT-2005-506621]
- University of Palermo
- Italian Ministero dell'Universita e della Ricerca
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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