Theoretical study of the adsorption of the butanol isomers in H-ZSM-5

Journal of Physical Chemistry C

Volumn 115, Issue 17, 2011, Pages 8658-8669

  Nguyen, Cuong M ^a   Reyniers, Marie Françoise ^a   Marin, Guy B ^a  

^a GHENT UNIVERSITY   (Belgium)

Author keywords

[No Author keywords available]

Indexed keywords

ADSORPTION ENERGIES; ADSORPTION STRENGTH; BUTANOL ISOMERS; DOMINANT FACTOR; ENERGY CORRECTION; FORMATION ENTHALPY; GASPHASE; H-ZSM-5; HYDROGEN BOND STRENGTH; HYDROGEN BONDING INTERACTIONS; INTERATOMIC POTENTIAL; PERIODIC DENSITY FUNCTIONAL THEORY; PERIODIC DFT; PHYSISORBED; PROTON AFFINITY; STERIC CONSTRAINT; STRAIGHT CHANNEL; THEORETICAL STUDY; VAN DER WAALS INTERACTION;

ALCOHOLS; BOND STRENGTH (MATERIALS); CHEMISORPTION; DENSITY FUNCTIONAL THEORY; HYDROGEN; HYDROGEN BONDS; ISOMERS; PHYSISORPTION; PROTONS; QUANTUM CHEMISTRY; VAN DER WAALS FORCES; VIBRATION ANALYSIS;

COMPLEXATION;

EID: 79955570074     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/jp111698b     Document Type: Article

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