Proton exchange of small hydrocarbons over acidic chabazite: Ab initio study of entropic effects

Journal of Catalysis

Volumn 250, Issue 1, 2007, Pages 171-183

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

^a UNIVERSITY OF VIENNA   (Austria)

^b Nancy University CNRS   (France)

Author keywords

Ab initio; Entropy; Free energy; Molecular dynamics; Proton exchange; Zeolites

Indexed keywords

AB INITIO CALCULATION; PROTON EXCHANGE;

DENSITY FUNCTIONAL THEORY; ENTROPY; FREE ENERGY; HYDROCARBONS; ION EXCHANGE; MOLECULAR DYNAMICS; PROTONS; REGIOSELECTIVITY;

ZEOLITES;

EID: 34447619499     PISSN: 00219517     EISSN: 10902694     Source Type: Journal    
DOI: 10.1016/j.jcat.2007.05.025     Document Type: Article

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