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Brazilian Journal of Chemical Engineering

versão impressa ISSN 0104-6632versão On-line ISSN 1678-4383


SOUZA, P.R.N. et al. 1,3-Butadiene hydrogenation on pd-supported systems: geometric effects. Braz. J. Chem. Eng. [online]. 2002, vol.19, n.2, pp.187-194. ISSN 0104-6632.

A strong metal support interaction (SMSI) effect was observed on Pd/Nb2O5 and Pd/TiO2 catalysts, and it produces small, exposed Pd ensembles. A decrease in the trans/cis 2-butene ratio was observed after reduction at 773 K. Selectivity changes were ascribed to the decoration model. Theoretical models were developed based on semi-empirical molecular-orbital calculations for 1,3-butadiene and Pdn clusters. Experimental results are in agreement with our theoretical model, which proposes a greater stabilization of the cisoid intermediate on small Pd ensembles.

Palavras-chave : catalysis; molecular modeling; hydrogenation.

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