Premium
Shape Selectivity in Hydrocarbon Conversion
Author(s) -
Schenk Merijn,
Smit Berend,
Vlugt Thijs J. H.,
Maesen Theo L. M.
Publication year - 2001
Publication title -
angewandte chemie international edition
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 5.831
H-Index - 550
eISSN - 1521-3773
pISSN - 1433-7851
DOI - 10.1002/1521-3773(20010216)40:4<736::aid-anie7360>3.0.co;2-t
Subject(s) - zeolite , schematic , thermodynamics , hydrocarbon , gibbs free energy , molecule , diffusion , selectivity , chemistry , molecular diffusion , simple (philosophy) , activation energy , computational chemistry , chemical physics , catalysis , organic chemistry , physics , metric (unit) , operations management , electronic engineering , engineering , economics , philosophy , epistemology
A relatively simple reaction mechanism for the conversion of alkanes in zeolites is obtained from molecular simulations by combining the thermodynamics with the diffusion and reaction barriers. The thermodynamics show which of the molecules will form in the zeolite, while the ultimate fate of a molecule, namely leave the zeolite or be converted (see schematic representation), depends on the relative heights of the Gibbs free energy barriers of diffusion and of subsequent reactions.