Sorption and diffusion of C8 aromatic hydrocarbons in faujasite type zeolites. I. Equilibrium isotherms and separation factors

Ruthven, Douglas M.; Goddard, Murray J.

doi:10.1016/0144-2449(86)90081-3

Cited by 107 publications

(78 citation statements)

References 6 publications

Supporting

Mentioning

Contrasting

Unclassified

Order By: Relevance

“…Obviously, the Van der Waals interaction for the case of benzene is weaker than for the ethylbenzene adsorption and, hence, the corresponding adsorption energies are −13.91 and −20.11 kcal/mol for benzene and ethylbenzene, respectively. These values are very close to the experimental values of −14.0 [44] and −20.4 kcal/mol [45] for adsorption of benzene and ethylbenzene in H-Y zeolites, respectively.…”

Section: Adsorption Of the Reactant And Product Molecules On The Brønsupporting

confidence: 83%

“…Therefore, only a number of atoms at the active site region can be relaxed. In our model, although only atoms belonging to the active site region [≡SiO(H)Al(O) 2 OSi≡] are allowed to relax, the energetic properties of the system, e.g., adsorption energies, and activation energy for ethylene protonation, are reasonable and compared well with previously reported values by experimental measurements and theoretical calculations [43][44][45], indicating the validity of the model. It has been shown that the stability of alkoxide intermediates formed in the zeolite structure is very sensitive to the local geometry of the active site [52].…”

Section: Stepwise Mechanism For Benzene Alkylation With Ethylenesupporting

confidence: 57%

See 1 more Smart Citation

Alkylation of benzene with ethylene over faujasite zeolite investigated by the ONIOM method

Namuangruk

Pantu

Limtrakul

2004

Journal of Catalysis

101

View full text Add to dashboard Cite

Section: Adsorption Of the Reactant And Product Molecules On The Brønsupporting

confidence: 83%

Section: Stepwise Mechanism For Benzene Alkylation With Ethylenesupporting

confidence: 57%

Alkylation of benzene with ethylene over faujasite zeolite investigated by the ONIOM method

Namuangruk

Pantu

Limtrakul

2004

Journal of Catalysis

101

View full text Add to dashboard Cite

“…[17][18][19] Moreover, this model has recently been used for studying the alkylation of benzene with ethylene [12] and has proved to be an accurate and practical model for exploring the structure, adsorption, and mechanisms of reactions taking place inside zeolite pores. Therefore, we used this model to study the ethylene dimerization inside faujasite zeolite.…”

mentioning

confidence: 99%

Investigation of Ethylene Dimerization over Faujasite Zeolite by the ONIOM Method

2005

View full text Add to dashboard Cite

Ethylene dimerization was investigated by using an 84T cluster of faujasite zeolite modeled by the ONIOM3(MP2/6-311++G(d,p):HF/6-31G(d):UFF) method. Concerted and stepwise mechanisms were evaluated. In the stepwise mechanism, the reaction proceeds by protonation of ethylene to form the surface ethoxide and then C--C bond formation between the ethoxide and the second ethylene molecule to give the butoxide product. The first step is rate-determining and has an activation barrier of 30.06 kcal mol(-1). The ethoxide intermediate is rather reactive and readily reacts with another ethylene molecule with a smaller activation energy of 28.87 kcal mol(-1). In the concerted mechanism, the reaction occurs in one step of simultaneous protonation and C--C bond formation. The activation barrier is calculated to be 38.08 kcal mol(-1). Therefore, the stepwise mechanism should dominate in ethylene dimerization.

show abstract

“…Adsorption processes are operated using Simulated Moving Bed technology (SMB), which allows a continuous separation, using zeolites exchanged with cations such as Na + , K + , Ba 2+ [2,[4][5][6][7][8][9][10][11]. This process is being studied and simulated in order to provide tools for process understanding, operations and optimization [3,9,[12][13][14][15][16].…”

Section: Introductionmentioning

confidence: 99%

Modeling adsorption equilibria of xylene isomers in a microporous metal–organic framework

Bárcia

Nicolau

Gallegos

et al. 2012

Microporous and Mesoporous Materials

View full text Add to dashboard Cite

a b s t r a c tSingle and multicomponent adsorption equilibria of xylene isomers: o-xylene (o-x), m-xylene (m-x), pxylene (p-x) and ethylbenzene (eb) was investigated on the three dimensional microporous metal-organic framework Zn(BDC)(Dabco) 0.5 (BDC = 1,4-benzenedicarboxylate, Dabco = 1,4-diazabicyclo[2.2.2]-octane), MOF 1, in the range of temperatures between 398 and 448 K and partial pressures up to 0.1 bar. The equilibrium data show that a significant amount (around 34 g/100g ads at 398 K) of xylene isomers can be adsorbed in MOF 1. The affinity to the adsorbent measured by the Henry's constants to decreases in the order o-x > m-x > eb > p-x for all temperatures. The zero coverage adsorption enthalpies are all similar and range from 77.4 (eb) to 79.8 kJ/mol (o-x). The Dual-Site Langmuir model (DSL) was used for the interpretation and correlation of the experimental data. The parameters obtained from the pure component isotherms fitting were also used to predict the multicomponent equilibrium data by an extended DSL model. A good agreement was obtained between the predictions and the experimental data. It was also demonstrated that the DSL model is also capable to explain the increase in the isosteric heat of sorption with increasing coverage.

show abstract

Sorption and diffusion of C8 aromatic hydrocarbons in faujasite type zeolites. I. Equilibrium isotherms and separation factors

Cited by 107 publications

References 6 publications

Alkylation of benzene with ethylene over faujasite zeolite investigated by the ONIOM method

Alkylation of benzene with ethylene over faujasite zeolite investigated by the ONIOM method

Investigation of Ethylene Dimerization over Faujasite Zeolite by the ONIOM Method

Modeling adsorption equilibria of xylene isomers in a microporous metal–organic framework

Contact Info

Product

Resources

About