Skip to main content
SpringerLink
Log in

Adsorption of benzene and propene in zeolite MCM-22: a grand canonical Monte Carlo study

  • Published:
Adsorption Aims and scope Submit manuscript

Abstract

The GCMC (grand canonical Monte Carlo) simulation technique was used to predict the competition adsorption characteristics of benzene and propene in different pore systems of MCM-22. The nine-site model of benzene was used, which proved to be effective and efficient. The zeolite was divided into three adsorption sites following a simulated annealing method. It is found that benzene and propene have the same preferential adsorption site and a similar adsorption order in different sites. Moreover, the pure and mixture isotherms of the three sites are drawn. From the isotherms, we obtained a selectivity reversal of the mixture isotherms of benzene and propene in different sites. It is also noted that the competition adsorption in the three adsorption sites for the two adsorbates can fall into three successive steps and the adsorption order of propene in mixture in these three sites is S3→S1→S2. A new model is presented to predict the benzene and propene adsorption equilibrium in MCM-22. This approach yields better multicomponent equilibrium predictions than ideal adsorbed solution theory (IAST). Isotherms at different mole fraction of benzene in gas phase indicate an advantage to increase the feed radio of benzene and propene. Thus, this work is helpful for a better understanding of the adsorption mechanism of benzene and propene in MCM-22 and hence the relation of the catalytic properties of the zeolite to its structure.

This is a preview of subscription content, log in via an institution to check access.

Access this article

Log in via an institution

Price excludes VAT (USA)
Tax calculation will be finalised during checkout.

Instant access to the full article PDF.

Institutional subscriptions

Similar content being viewed by others

References

  • Asensi, M.A., Corma, A., Martínez, A.: Skeletal isomerization of 1-Butene on MCM-22 zeolite catalyst. J. Catal. 158(2), 561–569 (1996)

    Article  CAS  Google Scholar 

  • Ayrault, P., Datka, J., Laforge, S., Martin, D., Guisnet, M.: Characterization of the internal and external acidity of H-MCM-22 zeolites. J. Phys. Chem. B 108(36), 13755–13763 (2004)

    Article  CAS  Google Scholar 

  • Ban, S., Laak, A.V., Jongh, P.E.D., Eerden, J.P.J.M.V.D., Vlugt, T.J.H.: Adsorption selectivity of benzene/propene mixtures for various zeolites. J. Phys. Chem. C 111, 17241–17248 (2007)

    Article  CAS  Google Scholar 

  • Calero, S., Dubbeldam, D., Krishna, R., Smit, B., Vlugt, T.J.H., Denayer, J.F.M., Martens, J.A., Maesen, T.L.M.: Understanding the role of sodium during adsorption: a force field for alkanes in sodium-exchanged faujasites. J. Am. Chem. Soc. 126(36), 11377–11386 (2004)

    Article  CAS  Google Scholar 

  • Camblor, M.A., Corma, A., Diaz-Cabanas, M.-J., Baerlocher, C.: Synthesis and structural characterization of MWW type zeolite ITQ-1, the pure silica analog of MCM-22 and SSZ-25. J. Phys. Chem. B 102(1), 44–51 (1998)

    Article  CAS  Google Scholar 

  • Chen, F., Deng, F., Cheng, M., Yue, Y., Ye, C., Bao, X.: Preferential occupation of xenon in zeolite MCM-22 as revealed by 129Xe NMR spectroscopy. J. Phys. Chem. B 105(39), 9426–9432 (2001)

    Article  CAS  Google Scholar 

  • Chen, X., Huang, S., Cao, D., Wang, W.: Optimal feed ratio of benzene-propylene binary mixtures for alkylation in ZSM-5 by molecular simulation. Fluid Phase Equilib. 260(1), 146–152 (2007)

    Article  CAS  Google Scholar 

  • Clark, L.A., Gupta, A., Snurr, R.Q.: Siting and segregation effects of simple molecules in zeolites MFI, MOR, and BOG. J. Phys. Chem. B 102(35), 6720–6731 (1998)

    Article  CAS  Google Scholar 

  • Corma, A., Corell, C., Pérez-Pariente, J., Guil, J.M., Guil-López, R., Nicolopoulos, S., Calbet, J.G., Vallet-Regi, M.: Adsorption and catalytic properties of MCM-22: the influence of zeolite structure. Zeolites 16(1), 7–14 (1996)

    Article  CAS  Google Scholar 

  • Corma, A., Martínez-Soriab, V., Schnoevelda, E.: Alkylation of benzene with short-chain olefins over MCM-22 zeolite: catalytic behaviour and kinetic mechanism. J. Catal. 192(1), 163–173 (2000)

    Article  CAS  Google Scholar 

  • Degnan, T.F.J., Smith, C.M., Venkat, C.R.: Alkylation of aromatics with ethylene and propylene: recent developments in commercial processes. Appl. Catal. A, Gen. 221(12), 283–294 (2001)

    Article  CAS  Google Scholar 

  • Frenkel, D., Smit, B.: Understanding Molecular Simulation: From Algorithms to Applications. Academic Press, New York (1996)

    Google Scholar 

  • Fu, J., Ding, C.: Study on alkylation of benzene with propylene over MCM-22 zeolite catalyst by in situ IR. Catal. Commun. 6(12), 770–776 (2005)

    Article  CAS  Google Scholar 

  • Gusev, V., O’Brien, J.A.: Theory for multicomponent adsorption equilibrium: multispace adsorption-model. Alchem. J. 42(10), 2773–2783 (1996)

    Article  CAS  Google Scholar 

  • Hansen, N., Brüggemann, T., Bell, A.T., Keil, F.J.: Theoretical investigation of benzene alkylation with ethene over H-ZSM-5. J. Phys. Chem. C 112(39), 15402–15411 (2008a)

    Article  CAS  Google Scholar 

  • Hansen, N., Krishna, R., van Baten, J.M., Bell, A.T., Keil, F.J.: Analysis of diffusion limitation in the alkylation of benzene over H-ZSM-5 by combining quantum chemical calculations, molecular simulations, and a continuum approach. J. Phys. Chem. C 113(1), 235–246 (2008b)

    Article  Google Scholar 

  • Hou, T.J., Zhu, L.L., Li, Y.Y., Xu, X.J.: The localization and adsorption of benzene and propylene in ITQ-1 zeolite: grand canonical Monte Carlo simulations. J. Mol. Struct. 535, 9–23 (2001)

    Article  CAS  Google Scholar 

  • Jakobtorweihen, S., Hansen, N., Keil, F.J.: Molecular simulation of alkene adsorption in zeolites. Mol. Phys. 103(4), 471–489 (2005)

    Article  CAS  Google Scholar 

  • Jentys, A., Mukti, R.R., Tanaka, H., Lercher, J.A.: Energetic and entropic contributions controlling the sorption of benzene in zeolites. Microporous Mesoporous Mater. 90(1–3), 284–292 (2006)

    Article  CAS  Google Scholar 

  • Jiíejka, Í.A.A.K., Ilkováa, N.D., Kotrlaa, J., Ernstb, S., Weber, A.: Activity and selectivity of zeolites MCM-22 and MCM-58 in the alkylation of toluene with propylene. Microporous Mesoporous Mater. 53(1–3), 121–133 (2002)

    Google Scholar 

  • Jorgensen, W.L., Madura, J.D., Swenson, C.J.: Optimized intermolecular potential functions for liquid hydrocarbons. J. Am. Chem. Soc. 106(22), 6638–6646 (1984)

    Article  CAS  Google Scholar 

  • Krishna, R., Baten, J.M.V.: Influence of segregated adsorption on mixture diffusion in DDR zeolite. Chem. Phys. Lett. 446(4–6), 344–349 (2007)

    Article  CAS  Google Scholar 

  • Liu, B., Smit, B., Rey, F., Valencia, S., Calero, A.S.A.: A new united atom force field for adsorption of alkenes in zeolites. J. Phys. Chem. C 112, 2492–2498 (2008)

    Article  CAS  Google Scholar 

  • Maurer, R.T.: Multimodel approach to mixed-gas adsorption equilibria prediction. Alchem. J. 43(2), 388–397 (1997)

    Article  CAS  Google Scholar 

  • Myers, A.L., Prausnitz, J.M.: Thermodynamics of mixed-gas adsorption. Alchem. J. 11(1), 121–126 (1965)

    Article  CAS  Google Scholar 

  • Pawlesa, J., Zukal, A., Čejka, J.: Synthesis and adsorption investigations of zeolites MCM-22 and MCM-49 modified by alkali metal cations. Adsorption 13(34), 257–265 (2007)

    Article  CAS  Google Scholar 

  • Perego, C., Ingallina, P.: Recent advances in the industrial alkylation of aromatics: new catalysts and new processes. Catal. Today 73(12), 3–22 (2002)

    Article  CAS  Google Scholar 

  • Rungsirisakuna, R., Nanok, T., Probst, M., Limtrakul, J.: Adsorption and diffusion of benzene in the nanoporous catalysts FAU. ZSM-5 and MCM-22: a molecular dynamics study. J. Mol. Graph. Model. 24(5), 373–382 (2006)

    Article  Google Scholar 

  • Sastre, G., Catlow, C.R.A., Corma, A.: Diffusion of benzene and propylene in MCM-22 zeolite a molecular dynamics study. J. Phys. Chem. B 103(25), 5187–5196 (1999)

    Article  CAS  Google Scholar 

  • Schenk, M., Vidal, S.L., Vlugt, T.J.H., Smit, B., Krishna, R.: Separation of alkane isomers by exploiting entropy effects during adsorption on silicalite-1: a configurational-bias Monte Carlo simulation study. Langmuir 17(5), 1558–1570 (2001)

    Article  CAS  Google Scholar 

  • Sircar, S.: Influence adsorbent of adsorbate size and heterogeneity on IAST. Alchem. J. 41(5), 1135–1145 (1995)

    Article  CAS  Google Scholar 

  • Snurr, R.Q., Bell, A.T., Theodorou, D.N.: Prediction of adsorption of aromatic hydrocarbons in silicalite from grand canonical Monte Carlo simulations with biased insertions. J. Phys. Chem. 97(51), 13742–13752 (1993)

    Article  CAS  Google Scholar 

  • Song, L., Sun, Z.-L., Ban, H., Dai, M., Rees, L.V.C.: Benzene adsorption in microporous materials. Adsorption 11, 325–339 (2006)

    Article  Google Scholar 

  • Valenzuela, P.D., Myers, A.L.: Adsorption of gas mixtures: effect of energetic heterogeneity. Alchem. J. 34(3), 397–402 (1998)

    Article  Google Scholar 

  • Vlugt, T.J.H., Schenk, M.: Influence of framework flexibility on the adsorption properties of hydrocarbons in the zeolite silicalite. J. Phys. Chem. B 106(49), 12757–12763 (2002)

    Article  CAS  Google Scholar 

  • Wick, C.D., Siepmann, J.I., Klotzb, W.L., Schure, M.R.: Temperature effects on the retention of n-alkanes and arenes in helium–squalane gas–liquid chromatography: experiment and molecular simulation. J. Chromatogr. A 954(1–2), 181–190 (2002)

    CAS  Google Scholar 

  • Zhao, X.S., Chen, B., Karaborni, S., Siepmann, J.I.: Vapor−liquid and vapor−solid phase equilibria for united-atom benzene models near their triple points: the importance of quadrupolar interactions. J. Phys. Chem. B 109(11), 5368–5374 (2005)

    Article  CAS  Google Scholar 

  • Zhu, X., Liu, S., Song, Y., Xie, S., Xua, L.: Catalytic cracking of 1-butene to propene ethene on MCM-22 zeolite. Appl. Catal. A, Gen. 290(1–2), 191–199 (2005)

    Article  CAS  Google Scholar 

Download references

Author information

Authors and Affiliations

  1. State Key Laboratory of Chemical Resource Engineering, Campus Box 35, Beijing, China

    Peng He, Hui Liu, Yanfeng Li, Jiqin Zhu & Zhigang Lei

  2. Division of Molecular and Materials Simulation, Key Lab for Nanomaterials under Ministry of Education, Beijing University of Chemical Technology, Beijing, 100029, China

    Shiping Huang

  3. Research Institute of Petroleum Processing, SINOPEC, Beijing, 100083, China

    Peng Wang & Huiping Tian

Authors
  1. Peng He
    View author publications

    You can also search for this author in PubMed Google Scholar

  2. Hui Liu
    View author publications

    You can also search for this author in PubMed Google Scholar

  3. Yanfeng Li
    View author publications

    You can also search for this author in PubMed Google Scholar

  4. Jiqin Zhu
    View author publications

    You can also search for this author in PubMed Google Scholar

  5. Shiping Huang
    View author publications

    You can also search for this author in PubMed Google Scholar

  6. Zhigang Lei
    View author publications

    You can also search for this author in PubMed Google Scholar

  7. Peng Wang
    View author publications

    You can also search for this author in PubMed Google Scholar

  8. Huiping Tian
    View author publications

    You can also search for this author in PubMed Google Scholar

Corresponding author

Correspondence to Hui Liu.

Rights and permissions

Reprints and permissions

About this article

Cite this article

He, P., Liu, H., Li, Y. et al. Adsorption of benzene and propene in zeolite MCM-22: a grand canonical Monte Carlo study. Adsorption 18, 31–42 (2012). https://doi.org/10.1007/s10450-011-9378-7

Download citation

  • Received:

  • Accepted:

  • Published:

  • Issue Date:

  • DOI: https://doi.org/10.1007/s10450-011-9378-7

Keywords

Search

Navigation