1,3-Butadiene hydrogenation on pd-supported systems: geometric effects

• Main Authors: P.R.N. Souza, M.M. Pereira, O.A.C. Antunes, D.A.G. Aranda, J.W.M. Carneiro
• Format: Article
• Language: English
• Published: Brazilian Society of Chemical Engineering 2002-04-01
• Series: Brazilian Journal of Chemical Engineering
• Subjects: catalysis; molecular modeling; hydrogenation
• Online Access: http://www.scielo.br/scielo.php?script=sci_arttext&pid=S0104-66322002000200005
• ISSN: 0104-6632; 1678-4383

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 Pd n clusters. Experimental results are in agreement with our theoretical model, which proposes a greater stabilization of the cisoid intermediate on small Pd ensembles.