Efficient approach for the computational study of alcohol and nitrile adsorption in H-ZSM-5

Journal of Physical Chemistry C

Volumn 116, Issue 9, 2012, Pages 5499-5508

  Van Der Mynsbrugge, Jeroen ^a,b   Hemelsoet, Karen ^a,b   Vandichel, Matthias ^a,b   Waroquier, Michel ^a,b   Van Speybroeck, Veronique ^a,b  

^a GHENT UNIVERSITY   (Belgium)

^b QCMM Alliance   (Belgium)

Author keywords

[No Author keywords available]

Indexed keywords

AB INITIO CALCULATIONS; ACIDIC ZEOLITES; ADSORPTION COMPLEX; ADSORPTION ENTHALPIES; ADSORPTION OF WATER; CARBON ATOMS; CLUSTER APPROACH; COMPUTATIONAL STUDIES; DFT METHOD; DISPERSION INTERACTION; GUEST MOLECULES; H-ZSM-5; HEATS OF ADSORPTION; IR DATA; PERIODIC MODELS; PERIODIC SIMULATION; PORE WALL; UNIT CELLS; VAN DER WAALS INTERACTIONS; ZEOLITE ACID;

ADSORBATES; COMPUTER SIMULATION; CYANIDES; ENTHALPY; FUNCTIONAL GROUPS; HYDROGEN BONDS; VAN DER WAALS FORCES;

ADSORPTION;

EID: 84858124804     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/jp2123828     Document Type: Article

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