Efficient Approach for the Computational Study of Alcohol and Nitrile Adsorption in H-ZSM-5

• Published in: Journal of physical chemistry. C Vol. 116; no. 9; pp. 5499 - 5508
• Main Authors: Van der Mynsbrugge, Jeroen, Hemelsoet, Karen, Vandichel, Matthias, Waroquier, Michel, Van Speybroeck, Veronique
• Format: Journal Article
• Language: English
• Published: Columbus, OH American Chemical Society 08.03.2012
• Subjects: Catalysis; Catalysts: preparations and properties; Chemistry; Exact sciences and technology; General and physical chemistry; Ion-exchange; Surface physical chemistry; Theory of reactions, general kinetics. Catalysis. Nomenclature, chemical documentation, computer chemistry; Nitrile; Adsorption; Enthalpy; Van der Waals interaction; Density functional method; Alcohol; Ab initio calculations; Zeolite; Heat of adsorption; Catalyst; Hydrogen bond

Since many industrially important processes start with the adsorption of guest molecules inside the pores of an acidic zeolite catalyst, a proper estimate of the adsorption enthalpy is of paramount importance. In this contribution, we report ab initio calculations on the adsorption of water, alcohol...