Adsorption equilibria of hydrocarbons in the structure of the reforming catalyst: Molecular modeling

作者：Szczygiel Jerzy; Szyja Bartlomiej^*

来源：Journal of Molecular Graphics and Modelling, 2006, 25(1): 116-125.

DOI：10.1016/j.jmgm.2005.11.009

• adsorption equilibria
• molecular modeling
• reforming catalyst

Molecular modeling was used to analyze the phenomena involved in the sorption of hydrocarbons by the Pt/Al203 reforming catalyst. The interactions between the atoms of the catalyst structure and the molecules of the model reforming compounds were described in terms of the universal forcefield. Making use of the GCMC algorithms, the adsorption isotherms for the reagents in the catalytic system and the temperature dependence of the Henry constant were determined. The research has produced the following major findings: the amount of the hydrocarbon molecules adsorbed rises with increasing pressure and decreasing temperature, and the adsorption isotherm for toluene has a characteristic plot as compared to the isotherms of the other hydrocarbons studied. Mass cloud analysis has revealed a favorable effect of platinum on adsorption in the catalyst model.

• 出版日期2006-9