Theoretical adsorption enthalpies of alkyl chlorides in acidic zeolite catalysts

The adsorption enthalpies, ΔH ad , of a series of alkyl chlorides in acidic (H-FAU) zeolite have been investigated using density functional theory (DFT) and molecular mechanics methods. Two models were employed to simulate the zeolite cluster, each containing one Brønsted acid site. The first model,...

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Veröffentlicht in:	Reaction kinetics, mechanisms and catalysis mechanisms and catalysis, 2014-04, Vol.111 (2), p.709-722
Hauptverfasser:	Papayannis, Demetrios K., Kosmas, Agnie M.
Format:	Artikel
Sprache:	eng
Schlagworte:	Adsorption Catalysis Chemistry Chemistry and Materials Science Chlorides Clusters Dispersions Enthalpy Industrial Chemistry/Chemical Engineering Mathematical models Physical Chemistry Zeolites
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