Monomolecular cracking of propane over acidic chabazite: An ab initio molecular dynamics and transition path sampling study

Article ID	Journal	Published Year	Pages	File Type
10244374	Journal of Catalysis	2011	9 Pages	PDF

Abstract

âºProtolytic cracking of propane is studied using advanced ab initio MD techniques. âºPropane adsorption in acidic zeolite is shown to be temperature sensitive. âºHigh-temperature reaction mechanism is predicted using transition path sampling. âºIntrinsic reaction parameters are computed using thermodynamic integration.

Keywords

Entropy effect Ab initio Alkane cracking Molecular dynamics Acidic zeolites Transition path sampling

Related Topics

Physical Sciences and Engineering Chemical Engineering Catalysis

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Monomolecular cracking of propane over acidic chabazite: An ab initio molecular dynamics and transition path sampling study

Authors

TomáÅ¡ BuÄko, Lubomir Benco, Jürgen Hafner, János G. Ángyán,