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



Título del documento: 1,3-Butadiene hydrogenation on pd-supported systems: geometric effects
Revista: Brazilian journal of chemical engineering
Base de datos: PERIÓDICA
Número de sistema: 000308820
ISSN: 0104-6632
Autores: 1
2


3
Instituciones: 1Universidade Federal do Rio de Janeiro, Escola de Quimica, Rio de Janeiro. Brasil
2Universidade Federal do Rio de Janeiro, Instituto de Quimica, Rio de Janeiro. Brasil
3Universidade Federal Fluminense, Instituto de Quimica, Niteroi, Rio de Janeiro. Brasil
Año:
Periodo: Abr
Volumen: 19
Número: 2
Paginación: 187-194
País: Brasil
Idioma: Inglés
Tipo de documento: Artículo
Enfoque: Experimental, aplicado
Resumen en inglés 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
Disciplinas: Química
Palabras clave: Química orgánica,
Ingeniería química,
Catálisis,
Hidrogenación,
1,3-butadieno,
Modelado molecular
Keyword: Chemistry,
Organic chemistry,
Chemical engineering,
Catalysis,
Hydrogenation,
1,3-butadiene,
Molecular modelling
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