Accurate adsorption thermodynamics of small alkanes in zeolites. Ab initio theory and experiment for H-chabazite

Journal of Physical Chemistry C

Volumn 119, Issue 11, 2015, Pages 6128-6137

  Piccini, Giovannimaria ^a   Alessio, Maristella ^a   Sauer, Joachim ^a   Zhi, Yuchun ^b   Liu, Yuanshuai ^b   Kolvenbach, Robin ^b   Jentys, Andreas ^b   Lercher, Johannes A ^b  

^a HUMBOLDT UNIVERSITY   (Germany)

^b TECHNICAL UNIVERSITY OF MUNICH   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

CALCULATIONS; DISPERSIONS; ENTHALPY; ENTROPY; ETHANE; FREE ENERGY; GIBBS FREE ENERGY; METHANE; POTENTIAL ENERGY; PROPANE; QUANTUM CHEMISTRY; ZEOLITES;

AB INITIO CALCULATIONS; ADSORPTION STRUCTURES; ADSORPTION THERMODYNAMICS; ANHARMONIC CORRECTION; EXPERIMENTAL VALUES; INTERNAL COORDINATES; PARTITION FUNCTIONS; VIBRATIONAL ENTROPY;

ADSORPTION;

EID: 84925240452     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/acs.jpcc.5b01739     Document Type: Article

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