Adsorption of CO, CO2 and H2 in Silicalite-1: measurements and simulations
Keywords:
silicate, adsorption, experiments, Monte Carlo Simulations, CO2, CO, H2
Abstract
Single component and mixture adsorption of CO2, CO and H2 in Silicalite-1 was studied with the step response experiments and through molecular simulations. Experiments were performed at 323.15, 373.15 and 473.15 K, and in the pressure range 10.13 to 81.06 kPa. CO2 adsorption was favored over CO during all studied conditions. The adsorption enthalpies were -24.3 and -13.5 kJ/mol for CO2 and CO respectively. Adsorption simulations were performed using the Grand Canonical Monte Carlo method. A new zeolite framework potential was derived, and was shown to give good agreement with the experimental results. The major reason for the higher saturation loading of CO2 compared to CO is however the stronger sorbate-zeolite attraction for CO2. The affinity for CO2 also causes a decrease in the adsorbed molar fraction of CO due to the competition with CO2.References
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30. Wirawan, S.K., Creaser, D. (2006). "CO2 adsorption on silicalite-1 and cation exchanged ZSM-5 zeolites using a step change response method," Micropor. Mesopor. Mater., 91 196.
31. Yamazaki, T., Katoh, M., Ozawa, S., Ogino, Y. (1993). "Adsorption of CO2 over univalent cation-exchanged ZSM- 5 zeolites," Mol. Phys., 80, 313.
2. Bakker, W.J.W., Kapteijn, F., Poppe, J., Moulijn, J.A. (1996). "Permeation characteristics of a metal-supported silicalite-1 zeolite membrane," J. Membr. Sci., 117, 57.
3. Calleja, G., Pau, J., Calles, J.A. (1998). "Pure and Multicomponent Adsorption Equilibrium of Carbon Dioxide, Ethylene and Propane on ZSM-5 Zeolites with Different SiAl Ratios," J. Chem. Eng. Data, 43, 994.
4. Choudhary, VR., Mayadevi, R., Rao, M.,Sircar, S., Gorte, R.J., Myers, A.L. (1996). "Calorimetric Heats of Adsorption and Adsorption Isotherms. 1. O2, N2, Ar, CO2, CH4, C2H6, and SF6 on Silicalite," Langmuir, 12, 5888.
5. Cracknell, R.F. (2001). "Molecular simulation of hydrogen adsorption in graphitic nanofibres," Phys. Chem. Chem. Phys., 3, 2091.
6. Darkrim, F., Aoufi, A., Malbrunot, P., Levesque, D. (2000). "Hydrogen adsorption in the NaA zeolite: A comparison between numerical simulations and experiments," J. Chem. Phys., 112, 5991.
7. Dunne, J.A., Mariwala, R, Rao, M., Sircar, S., Gorte, R.J., Myers, A.L. (1996). "Calorimetric Heats of Adsorption and Adsorption Isotherms. 1. O2, N2, Ar,
8. Sang Kompiang Wirawan, Martin Petersson, and Derek Creaser 17 CO2, CH4, C2H6, and SF6 on Silicalite," Langmuir, 12, 5888.
9. Fuchs, A.H., Cheetham, A.K. (2001). "Adsorption of Guest Molecules in Zeolitic Materials: Computational Aspects," J. Phys. Chem. B, 105, 7375.
10. Goj, A., Sholl, D.S., Akten, E.D., Kohen, D. (2002). "Atomistic Simulations of CO2 and N2 Adsorption in Silica Zeolites: The Impact of Pore Size and Shape," J. Phys. Chem. B, 106, 8367.
11. Golden, T.C., Sircar, S. (1994). "Gas Adsorption on Silicalite," J. Colloid Interface Sci., 162, 182.
12. Harlick, P.J.E., Tezel, F.H. (2002). "Adsorption of Carbon Dioxide, Methane and Nitrogen: Pure and Binary Mixture Adsorption by ZSM-5 with SiO2/Al2O3 Ratio of 30," Sep. Sci. Technol., 37, 33.
13. Harlick, P.J.E., Tezel, F.H. (2003). "Adsorption of carbon dioxide, methane and nitrogen: pure and binary mixture adsorption for ZSM-5 with SiO2/Al2O3 ratio of 280," Sep. Purif. Technol., 33, 199.
14. Harlick, P.J.E., Tezel, F.H. (2004). "An experimental adsorbent screening study for CO2 removal from N2," Microporous Mesoporous Mater., 76, 71.
15. Harris, J.G., Yung, K.H. (1995). "Carbon dioxide’s liquid-vapor coexistence. curve and critical properties as predicted by a simple molecular model," J. Phys. Chem., 99, 12021.
16. Hirotani, A., Mizukami, K., Miura, R., Takaba, H., Miya, T., Fahmi, A., Stirling, A., Kubo, M., Miyamoto, A. (1997). "Grand canonical Monte Carlo simulation of the adsorption of CO2 on silicalite and NaZSM-5," Appl. Surf. Sci., 120, 81.
17. Katoh, M., Yoshikawa, T., Tomonari, T., Katayama, K., Tomida, T. (2000). "Adsorption Characteristics of Ion- Exchanged ZSM-5 Zeolites for CO2/N2 Mixtures," J. Colloid Interface Sci., 226, 145.
18. Li, Q., Mihailova, B., Creaser, D., Sterte, J. (2000). "Synthesis and characterization of zoned MFI films by seeded growth," Microporous Mesoporous Mater., 40, 53.
19. Llewelly, P.L., Coulomb, J.-P., Grillet, Y., Patarin, J., Andre, G., Rouquerol, J. (1993). "Adsorption by MFI-type zeolites examined by isothermal microcalorimetry and neutron diffraction," Langmuir, 9, 1852.
20. Llewelly, P.L., Maurin, G. (2005). "Gas adsorption microcalorimetry and modelling to characterise zeolites and related materials," C. R. Chim., 8, 283.
21. Ohrman, O., Hedlund, J., Sterte, J. (2004). "Synthesis and evaluation of ZSM-5 films on cordierite monoliths," Appl. Catal. A, 270, 193.
22. Otto, K., Montreuil, C.N., Todor, O., McCabe, R.W., Gandhi, H.S. (1991). "Adsorption of hydrocarbons and other exhaust components on silicalite," Ind. Eng. Chem. Res., 30, 2333.
23. Rees, L.V.C., Brückner, P., Hampson, J. (1991). "Sorption of N2, CH4 and CO2 in Silicalite-1," Gas Sep. Purif., 5, 67. Savitz, S., Myers, A.L., Gorte, R.J. (2000). "A calorimetric investigation of CO, N2, and O2 in alkali-exchanged MFI," Microporous Mesoporous Mater., 37, 33.
24. Sircar, S., Myers, A.L. (2003). Handbook of Zeolite Science and Technology.
25. Auerbach, S.M., Carrado, K.A., Dutta, P.K., Eds., Marcel Dekker, New York. 1063-1104.
26. Straub, J.E, Karplus, M. (1991). "Molecular dynamics study of the photodissociation of carbon monoxide from myoglobin: Ligand dynamics in the first 10 ps," Chem. Phys., 158, 221.
27. Sun, M.S., Shah, D.B., Xu, H.H., Talu, O. (1998). "Adsorption equilibria of C-1 to C-4 alkanes, CO2, and SF6 on silicalite," J. Phys. Chem. B., 102, 313. 18 Adsorption of CO, CO2 and H2 in Silicalite-1: measurements and simulations
28. Watanabe, K., Austin, N., Stapleton, M.R. (1995). "Investigation of the air separation properties of zeolites types A, X, and Y by Monte Carlo simulations," Mol. Sim., 15, 197.
29. Weinberger, B., Darkrim Lamari, B., Beyaz Kayiran, S., Gicquel, A., Levesque, D. (2005). "Molecular modeling of H2 purification on Na-LSX zeolite and experimental validation," AIChE J., 51, 142.
30. Wirawan, S.K., Creaser, D. (2006). "CO2 adsorption on silicalite-1 and cation exchanged ZSM-5 zeolites using a step change response method," Micropor. Mesopor. Mater., 91 196.
31. Yamazaki, T., Katoh, M., Ozawa, S., Ogino, Y. (1993). "Adsorption of CO2 over univalent cation-exchanged ZSM- 5 zeolites," Mol. Phys., 80, 313.
Published
2008-12-31
How to Cite
Wirawan, S. K., Petersson, M., & Creaser, D. (2008). Adsorption of CO, CO2 and H2 in Silicalite-1: measurements and simulations. ASEAN Journal of Chemical Engineering, 8(1), 9-19. Retrieved from https://dev.journal.ugm.ac.id/v3/AJChE/article/view/7693
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