Ab initio molecular orbital study of adsorption of oxygen, nitrogen, and ethylene on silver-zeolite and silver halides

Industrial and Engineering Chemistry Research

Volumn 35, Issue 11, 1996, Pages 4020-4027

  Chen, N ^a   Yang, R T ^a  

^a UNIVERSITY OF MICHIGAN   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ADSORBENTS; BINDING ENERGY; CHEMICAL BONDS; ELECTRON ENERGY LEVELS; ELECTRONS; ENERGY GAP; ETHYLENE; MOLECULAR DYNAMICS; SILVER; ZEOLITES;

ELECTRON REDISTRIBUTION; MOLECULAR ORBITAL; ORBITAL POPULATION;

GAS ADSORPTION;

EID: 0030287875     PISSN: 08885885     EISSN: None     Source Type: Journal    
DOI: 10.1021/ie960299n     Document Type: Article

References (44)

1. 30. Chem. Phys. Lett. 1989, 8, 199.
2. Balbuena, P. B.; Gubbins, K. E. Theoretical Interpretation of Adsorption Behavior of Simple Fluids in Slit Pores. Langmuir 1993, 9, 1801.
3. Beran, S. Quantum-Chemical Studies of Zeolites. In Theoretical Aspects of Heterogeneous Catalysis; Moffat, J. B., Ed.; van Nostrand Reinhold: New York, 1990.
4. Binkley, J. S.; Pople, J. A.; Hehre, W. J. Self-Consistent Molecular Orbital Methods. 21. Small Split-Valence Basis Sets for First-Row Elements. J. Am. Chem. Soc. 1980, 102, 939.
5. Brand, H. V.; Curtiss, L. A.; Iton, L. E. Ab Initio Molecular Orbital Cluster Studies of the Zeolite ZSM-5. 1. Proton Affinities. J. Phys. Chem. 1993, 97, 12773.
6. + Exchanged Resin and Cuprous Halides. Langmuir 1995, 11, 3450.
7. Colling, J. B.; Von Schleyer, P. R. Self-Consistent Molecular Orbital Methods. XVII. Geometries and Binding Energies of Second-Row Molecules. A Comparison of Three Basis Sets. J. Chem. Phys. 1976, 64 (12), 5142.
8. Frisch, M. J.; et al. (and 34 names). Gaussian 94 (Revision A.1). Gaussian, Inc., Pittsburgh, PA, 1995.
9. Gibbs, G. V. Molecules as Models for Bonding in Silicates. Am. Mineral. 1982, 67, 421.
10. Glandt, E. D. Density Distribution of Hard-Sphere Molecules Inside Small Pores of Various Shapes. J. Colloid Interface Sci. 1980, 77, 512.
11. Glendening, E. D.; Reed, A. E.; Carpenter, J. E.; Weinhold, F. NBO Version 3.1, 1995.
12. Gordon, M. S.; Binkley, J. S.; Pople, J. A.; Pietro, W. J.; Hehre, W. J. Self-Consistent Molecular Orbital Methods. 22. Small Split-Valence Basis Sets for Second-Row Elements. J. Am. Chem. Soc. 1982, 104, 2797.
13. Gray, H. B. Electrons and Chemical Bonding; W. A. Benjamin, Inc.: New York, 1964.
14. 1H NMR Chemical Shifts of Ammonia, Methanol, and Water Molecules Interacting with Brønsted Acid Sites of Zeolite Catalysts: Ab Initio Calculation. J. Phys. Chem. 1994, 98, 3083.
15. Haase, F.; Sauer, J. Interaction of Methanol with Brønsted Acid Sites of Zeolite Catalysts: Ab Initio Study. J. Am. Chem. Soc. 1995, 117, 3780.
16. Hehre, W. J.; Stewart, R. F.; Pople, J. A. Self-Consistent Molecular-orbital Methods. I. Use of Gaussian Expansions of Slater-Type Atomic Orbitals. J. Chem. Phys. 1969, 51 (6), 2657.
17. Hill, J.-R.; Sauer, J. Molecular Mechanics Potential for Silica and Zeolite Catalysts Based on Ab Initio Calculations. 2. Aluminosilicates. J. Phys. Chem. 1995, 99, 9536.
18. Haung, Y. Y. Adsorption in AgX and AgY Zeolites by Carbon Monoxide and Other Simple Molecules. J. Catal. 1974, 32, 482.
19. Huang, Y. Y. Ethylene Complexes in Copper(I) and Silver(I) Y Zeolites. J. Catal. 1980, 61, 461.
20. Kaminsky, R. D.; Monson, P. A. A Simple Mean Field Theory of Adsorption in Disordered Porous Materials. Chem. Eng. Sci. 1994, 49, 2967.
21. Karavias, F.; Myers, A. L. Monte Carlo Simulations of Adsorption on Non-polar and Polar Molecules in Zeolite X. Mol. Simul. 1991, 8, 23.
22. Kassab, E.; Seiti, K.; Allavena, M. Determination of Structure and Acidity Scales in Zeolite Systems by Ab Initio and Pseudopotential Calculations. J. Phys. Chem. 1988, 92, 6705.
23. Kassab, E.; Fouquet, J.; Allavena, M.; Evleth, E. M. Ab Initio Study of Proton-Transfer Surfaces in Zeolite Models. J. Phys. Chem. 1993, 97, 9034.
24. Kobayashi, H.; Yamaguchi, M.; Tanaka, T.; Yoshida, S. J. Chem. Soc., Faraday Trans, 1 1985, 81, 1513.
25. Li, J.; Talu, O. Structural Effect of Molecular Simulations of Tight-Pore Systems. J. Chem. Soc., Faraday Trans. 1 1983, 89, 1683.
26. Mulliken, R. S.; Ermler, W. C. Diatomic Molecules Results of Ab Initio Calculations; Academic Press: New York, 1977.
27. O'Malley, P. J. Theoretical Methods for Estimated Brønsted Acid Site Strength in Zeolite. In Zeolites and Related Microporous Materials; Weitkamp, J., Karge, H. G., Pfeifer, H., Holderich, W., Eds.; Elsevier: Amsterdam, The Netherlands, 1994; p 2163.
28. Panagiotopoulos, A. Z. Adsorption and Capillary Condensation of Fluids in Cylindrical Pores by Monte Carlo Simulation in the Gibbs Ensemble. Mol. Phys. 1987, 62, 791.
29. Pietro, W. J.; Francl, M. M.; Hehre, W. J.; DeFrees, D. J.; Pople, J. A.; Binkley, J. S. Self-Consistent Molecular Orbital Methods. 24. Supplemented Small Split-Valence Basis Sets for Second-Row Elements. J. Am. Chem. Soc. 1982, 104, 5039.
30. Rasmus, D. M.; Hall, C. K. Prediction of Gas Adsorption in 5A Zeolites Using Monte Carlo Simulation. AIChE J. 1991, 37, 769.
31. Reed, A. E.; Weinhold, F. Natural Bond Orbital Analysis of Near-Hartree-Fock Water Dimer. J. Chem. Phys. 1983, 78 (60), 4066.
32. Reed, A. E.; Weinstock, R. B.; Weinhold, F. Natural Population Analysis. J. Chem. Phys. 1985, 83 (2), 735.
33. Sauer, J. Molecular Models in Ab Initio Studies of Solids and Surfaces: From Ionic Crystals and Semiconductors to Catalysts. Chem. Rev. 1989, 89, 199.
34. Sauer, J. Structure and Reactivity of Zeolite Catalysts: Atomistic Modeling Using ab initio Techniques. In Zeolites and Related Microporous Materials; Weitkamp, J., Karge, H. G., Pfeifer, H., Holderich, W., Eds.; Elsevier: Amsterdam, The Netherlands, 1994; p 2039.
35. Shah, R.; Payne, M. C.; Lee, M. H.; Gale, J. D. Understanding the Catalytic Behavior of Zeolites: A First-Principles Study of the Adsorption of Methanol. Science 1996, 271, 1395.
36. Snurr, R. Q.; Bell, A. T.; Theodorou, D. N. A Hierarchical Atomistic/Lattice Simulation Approach for the Prediction of Adsorption Thermodynamics of Benzene in Silicalite. J. Phys. Chem. 1994, 98, 5111.
37. Suzuki, T.; Tamon, H.; Okazaki, M. An Initio Study on Adsorptive Interactions of Alcohols and Aromatic Compounds onto the Surface of Silica Gel. Chem. Lett. 1994, 2154.
38. 3 with a Zeolitic Proton: Ab Initio Quantum-chemical Cluster Calculations. J. Phys. Chem. 1992, 96, 366.
39. + in Zeolites: Coordination and Solvation Effects. J. Phys. Chem. 1993, 97, 203.
40. 2d Structure. J. Phys. Chem. 1992, 96, 10804.
41. Van Tassel, P. R.; Davis, H. T.; McCormick, A. V. Open-System Monte Carlo Simulations of Xe in NaA. J. Chem. Phys. 1993, 98, 8919.
42. Yang, R. T. Gas Separation by Adsorption Processes; Butter-worth: Boston, 1987.
43. Yang, R. T.; Kikkinides, E. S. New Sorbents for Olefin-Paraffin Separations by Adsorption via π-Complexation. AIChE J. 1995, 41, 509.
44. Yang, R. T.; Chen, Y. D.; Peck, J. D.; Chen, N. Zeolites Containing Mixed Cations for Air Separation by Weak Chemisorption-Assisted Adsorption. Ind. Eng. Chem. Res. 1996, 35, 3093.