Mechanism of the gaseous hydrolysis reaction of SO2: Effects of NH3 versus H2O

Journal of Physical Chemistry A

Volumn 119, Issue 1, 2015, Pages 102-111

  Liu, Jingjing ^a   Fang, Sheng ^a   Liu, Wei ^a   Wang, Meiyan ^a   Tao, Fu Ming ^b   Liu, Jing Yao ^a  

^a JILIN UNIVERSITY   (China)

^b CALIFORNIA STATE UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

AMMONIA; ENERGY BARRIERS; HYDROLYSIS; MOLECULES;

AMMONIUM BISULFATE; HYDROLYSIS REACTION; MOLECULAR CLUSTERS; PURE WATER; SMALL CLUSTERS; THEORETICAL CALCULATIONS; THERMODYNAMIC EFFECT; WATER MOLECULE;

SULFUR DIOXIDE;

EID: 84920720376     PISSN: 10895639     EISSN: 15205215     Source Type: Journal    
DOI: 10.1021/jp5086075     Document Type: Article

References (56)

1. Hewitt, C. N. The Atmospheric Chemistry of Sulphur and Nitrogen in Power Station Plumes. Atmos. Environ. 2001, 35, 1155-1170.
2. Charlson, R. J.; Schwartz, S. E.; Hales, J. M.; Cess, R. D.; Coakley, J. A., Jr.; Hansen, J. E.; Hofmann, D. J. Climate Forcing by Anthropogenic Aerosols. Science 1992, 255, 423-430.
3. Brandt, C.; Eldik, R. v. Transition Metal-Catalyzed Oxidation of Sulfur(lV) Oxides. Atmospheric-Relevant Processes and Mechanisms. Chem. Rev. 1995, 95, 119-190.
4. 2O Surface Complex Found at the Vapor/Water Interface. J. Am. Chem. Soc. 2005, 127, 16806-16807.
5. 2 at a Water Surface. J. Am. Chem. Soc. 2006, 128, 3256-3267.
6. Ota, S. T.; Richmond, G. L. Chilling Out: A Cool Aqueous Environment Promotes the Formation of Gas-Surface Complexes. J. Am. Chem. Soc. 2011, 133, 7497-7508.
7. 2 Complex. J. Chem. Phys. 1989, 91, 5887-5894.
8. Schriver, A.; Schriver, L.; Perchard, J. P. Infrared Matrix Isolation Studies of Complexes between Water and Sulfur Dioxide: Identification and Structure of the l:l, 1:2, and 2:l Species. J. Mol. Spectrosc. 1988, 127, 125-142.
9. 2 Complexes in Argon Matrices. J. Chem. Phys. 2006, 125, 034508-0345016.
10. 2O System. J. Solution Chem. 1975, 4, 399-412.
11. Cukras, J.; Sadlej, J. Structure and Energetics of Weakly Bound Water-Sulfur Dioxide Complexes. J. Mol. Struct.: THEOCHEM 2007, 819, 41-51.
12. 2O (n = 0-8). Eur. J. Inorg. Chem. 2009, 10, 1393-1405.
13. Zhao, Y.-Y.; Zeng, E. Y.; Zhang, X.-H.; Tao, F.-M. Theoretical Study of Small Water Clusters of Sulfur Dioxide. Chin. J. Struct. Chem. 2010, 29, 499-508.
14. Moin, S. T.; Lim, L. H. V.; Hofer, T. S.; Randolf, B. R.; Rode, B. M. Sulfur Dioxide in Water: Structure and Dynamics Studied by an Ab Initio Quantum Mechanical Charge Field Molecular Dynamics Simulation. Inorg. Chem. 2011, 50, 3379-3386.
15. Vchirawongkwin, V.; Pornpiganon, C.; Kritayakornupong, C.; Tongraar, A.; Rode, B. M. The Stability of Bisulfite and Sulfonate Ions in Aqueous Solution Characterized by Hydration Structure and Dynamics. J. Phys. Chem. B 2012, 116, 11498-11507.
16. Shamay, E. S.; Valley, N. A.; Moore, F. G.; Richmond, G. L. Staying Hydrated: the Molecular Journey of Gaseous Sulfur Dioxide to a Water Surface. Phys. Chem. Chem. Phys. 2013, 15, 6893-6902.
17. 2O. J. Phys. Chem. A 1998, 102, 4638-4642.
18. Voegele, A. F.; Tautermann, C. S.; Rauch, C.; Loerting, T.; Liedl, K. R. On the Formation of the Sulfonate Ion from Hydrated Sulfur Dioxide. J. Phys. Chem. A 2004, 108, 3859-3864.
19. Loerting, T.; Liedl, K. R. Water-Mediated Proton Transfer: A Mechanistic Investigation on the Example of the Hydration of Sulfur Oxides. J. Phys. Chem. A 2001, 105, 5137-5145.
20. 2. J. Phys. Chem. A 1997, 101, 9778-9782.
21. 4. Proc. Natl. Acad. Sci. U.S.A. 2000, 97, 8874-8878.
22. 2O: Importance of the Second Water Molecule. J. Am. Chem. Soc. 1994, 116, 10316-10317.
23. 2 Reactions with Water in the Gas Phase. J. Phys. Chem. A 2004, 108, 3642-3649.
24. Larson, L. J.; Kuno, M.; Tao, F.-M. Hydrolysis of Sulfur Trioxide to Form Sulfuric Acid in Small Water Clusters. J. Chem. Phys. 2000, 112, 8830-8838.
25. 2O versus Microsolvation. J. Phys. Chem. A 2008, 112, 10386-10398.
26. Nguyen, M. T.; Raspoet, G.; Vanquickenborne, L. G.; Duijnen, P. T. V. How Many Water Molecules Are Actively Involved in the Neutral Hydration of Carbon Dioxide? J. Phys. Chem. A 1997, 101, 7379-7388.
27. Chou, A.; Li, Z.; Tao, F.-M. Density Functional Studies of the Formation of Nitrous Acid from the Reaction of Nitrogen Dioxide and Water Vapor. J. Phys. Chem. A 1999, 103, 7848-7855.
28. Seinfield, J. H.; Pandis, S. N. Atmospheric Chemistry and Physics: From Air Pollution to Climate Change. Wiley: New York, 2006; Chaper 13, pp 738.
29. Larson, L. J.; Tao, F.-M. Interactions and Reactions of Sulfur Trioxide, Water, and Ammonia: An ab Initio and Density Functional Theory Study. J. Phys. Chem. A 2001, 105, 4344-4350.
30. Pawlowski, P. M.; Okimoto, S. R.; Tao, F.-M. Structure and Stability of Sulfur Trioxide-Ammonia Clusters with Water: Implications on Atmospheric Nucleation and Condensation. J. Phys. Chem. A 2003, 107, 5327-5333.
31. Zhang, R.; Khalizov, A.; Wang, L.; Hu, M.; Xu, W. Chem. Rev. 2012, 112, 1957-2011.
32. 2O in the atmosphere. J. Geophys. Res. 1999, 104, 26349-26353.
33. Larson, L. J.; Largent, A.; Tao, F.-M. Structure of the Sulfuric Acid-Ammonia System and the Effect of Water Molecules in the Gas Phase. J. Phys. Chem. A 1999, 103, 6786-6792.
34. 2O-Air Gas Phase Reactions. Nature 1973, 244, 104-105.
35. Townsend, T. M.; Allanic, A.; Noonan, C.; Sodeau, J. R. Characterization of Sulfurous Acid, Sulfite, and Bisulfite Aerosol Systems. J. Phys. Chem. A 2012, 116, 4035-4046.
36. Guo, Y.; Liu, Z.; Huang, Z.; Liu, Q.; Guo, S. Reaction Behavior of Sulfur Dioxide with Ammonia. Ind. Eng. Chem. Res. 2005, 44, 9989-9995.
37. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Scalmani, G.; Barone, V.; Mennucci, B.; Petersson, G. A.; et al. Gaussian 09, revision C.01; Gaussian, Inc.: Wallingford, CT, 2009.
38. Binkley, J. S.; Pople, J. A. Møller-Plesset Theory for Atomic Ground State Energies. Int. J. Quantum Chem. 1975, 9, 229-236.
39. Møller, C.; Plesset, M. S. Note on an Approximation Treatment for Many-Electron Systems. Phys. Rev. 1934, 46, 618-622.
40. Kendall, R. A.; Dunning, T. H., Jr.; Harrison, R. J. Electron Affinities of the First-Row Atoms Revisited. Systematic Basis Sets and Wave Functions. J. Chem. Phys. 1992, 96, 6796-6806.
41. -. J. Chem. Phys. 1977, 66, 2153-2156.
42. Gonzalez, C.; Schlegel, H. B. Reaction Path Following in Mass-Weighted Internal Coordinates. J. Phys. Chem. 1990, 94, 5523-5527.
43. Čížek, J. On the Use of the Cluster Expansion and the Technique of Diagrams in Calculations of Correlation Effects in Atoms and Molecules. Adv. Chem. Phys. 1969, 14, 35-82.
44. Bartlett, R. J. Coupled-cluster Approach to Molecular Structure and Spectra: A Step Toward Predictive Quantum Chemistry. J. Phys. Chem. 1989, 93, 1697-1708.
45. Pople, J. A.; Krishnan, R.; Schlegel, H. B.; Binkley, J. S. Electron Correlation Theories and Their Application to the Study of Simple Reaction Potential Surfaces. Int. J. Quantum Chem. 1978, 14, 545-560.
46. Case, D. A.; Cheatham, T. E.; Darden, T.; Gohlke, H.; Luo, R.; Merz, K. M., Jr.; Onufriev, A.; Simmerling, C.; Wang, B.; Woods, R. J. The Amber Biomolecular Simulation Programs. J. Comput. Chem. 2005, 26, 1668-1688.
47. Temelso, B.; Morrell, T. E.; Shields, R. M.; Allodi, M. A.; Wood, E. K.; Kirschner, K. N.; Castonguay, T. C.; Archer, K. A.; Shields, G. C. Quantum Mechanical Study of Sulfuric Acid Hydration: Atmospheric Implications. J. Phys. Chem. A 2012, 116, 2209-2224.
48. Husar, D. E.; Temelso, B.; Ashworth, A. L.; Shields, G. C. Hydration of the Bisulfate Ion: Atmospheric Implications. J. Phys. Chem. A 2012, 116, 5151-5163.
49. n=2-10. J. Phys. Chem. A 2010, 114, 11725-11737.
50. Jorgensen, W. L.; Chandrasekhar, J.; Madura, J. D.; Impey, R. W.; Klein, M. L. Comparison of Simple Potential Functions for Simulating Liquid Water. J. Chem. Phys. 1983, 79, 926-935.
51. Wang, J.; Wolf, R. M.; Caldwell, J. W.; Kollman, P. A.; Case, D. A. Development and Testing of a General Amber Force Field. J. Comput. Chem. 2004, 25, 1157-1174.
52. 2 Molecule. Comput. Theor. Chem. 2011, 966, 84-90.
53. Legault, C. Y. CYLview, 1.0b; Université de Sherbrooke: Quebec, 2009.
54. (n), n = 3, 4. J. Phys. Chem. A 2002, 106, 11190-11196.
55. Lu, T.; Chen, F. Multiwfn: A Multifunctional Wavefunction Analyzer. J. Comput. Chem. 2012, 33, 580-592.
56. Humphrey, W.; Dalke, A.; Schulten, K. VMD: visual molecular dynamics. J. Mol. Graphics 1996, 14, 33-38.