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

Journal of Catalysis

Volumn 279, Issue 1, 2011, Pages 220-228

  Bučko, Tomáš ^a,b,c   Benco, Lubomir ^b,c   Hafner, Jürgen ^c   Ángyán, János G ^d  

^a Physics and Informatics   (Slovakia)

^b INSTITUTE OF CHEMISTRY   (Slovakia)

^c UNIVERSITY OF VIENNA   (Austria)

^d Nancy University CNRS   (France)

Author keywords

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

Indexed keywords

AB INITIO; ACIDIC ZEOLITES; ALKANE CRACKING; ENTROPY EFFECT; TRANSITION PATH SAMPLING;

ADSORPTION; CALCULATIONS; COMPLEXATION; ENTROPY; FREE ENERGY; FUNCTIONAL GROUPS; MOLECULAR DYNAMICS; PARAFFINS; PROPANE; PROTONATION; REACTION KINETICS; SILICATE MINERALS; ZEOLITES;

DYNAMICS;

EID: 79952445621     PISSN: 00219517     EISSN: 10902694     Source Type: Journal    
DOI: 10.1016/j.jcat.2011.01.022     Document Type: Article

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