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

Brazilian Journal of Chemical Engineering

P.r.n. Souza²  M.m. Pereira¹  O.a.c. Antunes¹  D.a.g. Aranda²  J.w.m. Carneiro¹ 

[1],UFRJ Escola de Química Rio de Janeiro RJ ,Brazil

关键词: catalysis;    molecular modeling;    hydrogenation;   

DOI  :  10.1590/S0104-66322002000200005

来源: SciELO

【 摘 要 】

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.

【 授权许可】

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