Theoretical study of water cluster catalyzed decomposition of formic acid

Journal of Physical Chemistry A

Volumn 118, Issue 16, 2014, Pages 3026-3038

  Inaba, Satoshi ^a,b  

^a WASEDA UNIVERSITY   (Japan)

^b GEOPHYSICAL LABORATORY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ACTIVATION ENERGY; ATOMS; CARBON DIOXIDE; CARBOXYLATION; CATALYSIS; CATALYSTS; DEHYDRATION; FORMIC ACID; HYDROGEN; QUANTUM CHEMISTRY; REACTION RATES; TEMPERATURE;

CATALYZED DECOMPOSITIONS; DE BROGLIE WAVELENGTH; DECOMPOSITION RATE; DECOMPOSITION REACTION; MANY-BODY INTERACTIONS; POTENTIAL BARRIERS; QUANTUM-CHEMICAL SIMULATIONS; TRANSITION STATE THEORIES;

MOLECULES;

EID: 84899509789     PISSN: 10895639     EISSN: 15205215     Source Type: Journal    
DOI: 10.1021/jp5021406     Document Type: Article

References (38)

1. Yoshida, K.; Wakai, C.; Matubayasi, N.; Nakahara, M. NMR Spectroscopic Evidence for an Intermediate of Formic Acid in the Water-Gas-Shift Reaction J. Phys. Chem. A 2004, 108, 7479-7482
2. Sato, T.; Kurosawa, S.; Smith, R. L., Jr.; Adschiri, T.; Arai, K. Water Gas Shift Reaction Kinetics under Noncatalytic Conditions in Supercritical Water J. Supercrit. Fluids 2004, 29, 113-119
3. Seewald, J. S.; Zolotov, M. Y.; McCollom, T. Experimental Investigation of Single Carbon Compounds under Hydrothermal Conditions Geochim. Cosmochim. Acta 2006, 70, 446-460
4. Hsu, D. S. Y.; Shaub, W. M.; Blackburn, M.; Lin, M. C. Thermal Decomposition of Formic Acid at High Temperatures in Shock Waves 19th Symposium (International) on Combustion 1982, 19, 89-96
5. Saito, K.; Kakumoto, T.; Kuroda, H.; Torii, S.; Imamura, A. Thermal Unimolecular Decomposition of Formic Acid J. Chem. Phys. 1984, 80, 4989-4996
6. Saito, K.; Shiose, T.; Takahashi, O.; Hidata, Y.; Aiba, F.; Tabayashi, K. Unimolecular Decomposition of Formic Acid in the Gas Phase-On the Ratio of the Competing Reaction Channels J. Phys. Chem. A 2005, 109, 5352-5357
7. Goddard, J. D.; Yamaguchi, Y.; Schaefer, H. F., III. The Decarboxylation and Dehydration Reactions of Monomeric Formic Acid J. Chem. Phys. 1992, 96, 1158-1166
8. Francisco, J. S. A Comprehensive Theoretical Examination of Primary Dissociation Pathways of Formic Acid J. Chem. Phys. 1992, 96, 1167-1175
9. Chang, J.-G.; Chen, H.-T.; Xu, S.; Lin, M. C. Computational Study on the Kinetics andMechanisms for the Unimolecular Decomposition of Formic and Oxalic Acids J. Phys. Chem. A 2007, 111, 6789-6797
10. x, x = 0-3: Comparison of the Gas-Phase and Aqueous-Phase Results J. Phys. Chem. A 2008, 112, 8093-8099
11. 2 on the Gas-Phase Decomposition of Formic Acid: A Theoretical Study J. Phys. Chem. A 2005, 109, 9129-9140
12. Yu, J.; Savage, P. E. Decomposition of Formic Acid under Hydrothermal Conditions Ind. Eng. Chem. Res. 1998, 37, 2-10
13. Ruelle, P.; Kesselring, U. W.; Nam-Tran, H. Ab Initio Quantum-Chemical Study of the Unimolecular Pyrolysis Mechanisms of Formic Acid J. Am. Chem. Soc. 1986, 108, 371-375
14. Ruelle, P. Ab Initio Study of the Unimolecular Pyrolysis Mechanisms of Formic Acid: Additional Comments Based on Refined Calculations J. Am. Chem. Soc. 1987, 109, 1722-1725
15. Melius, C. F.; Bergan, N. E.; Shepherd, J. E. Effects of Water on Combustion Kinetics at High Pressure 23rd Symposium (International) on Combustion 1991, 23, 217-223
16. 2O Catalysed Reactions Mol. Phys. 1997, 92, 581-586
17. Wang, B.; Hou, H.; Gu, Y. New Mechanism for the Catalyzed Thermal Decomposition of Formic Acid J. Phys. Chem. A 2000, 104, 10526-10528
18. Nguyen, M. T.; Raspoet, G.; Vanquichenborne, 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
19. 2O (n = 0,1,2) Chem. Phys. Lett. 2002, 363, 80-86
20. Akiya, N.; Savage, P. E. Role of Water in Formic Acid Decomposition AIChE J. 1998, 44, 405-415
21. Curtiss, L. A.; Raghavachari, K.; Redfern, P. C.; Pople, J. A. Assessment of Gaussian-2 and Density Functional Theories for the Computation of Enthalpies of Formation J. Chem. Phys. 1997, 106, 1063-1079
22. 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.; Gaussian 09, Revision C.01; Gaussian, Inc.: Wallingford, CT, 2010.
23. Curtiss, L. A.; Redfern, P. C.; Raghavachari, K. Gaussian-4 Theory J. Chem. Phys. 2007, 126, 084108
24. 2 by Tunable Far Infrared Laser Spectroscopy J. Chem. Phys. 1992, 96, 1832-1839
25. Pugliano, N.; Saykally, R. J. Measurement of Quantum Tunneling Between Chiral Isomers of the Cyclic Water Trimer Science 1992, 257, 1973-1940
26. Cruzan, J. D.; Braly, L. B.; Liu, K.; Brown, M. G.; Loeser, J. G.; Saykally, R. J. Quantifying Hydrogen Bond Cooperativity in Water: VRT Spectroscopy of the Water Tetramer Science 1996, 271, 59-62
27. Liu, K.; Brown, M. G.; Cruzan, J. D.; Saykally, R. J. Vibration-Rotation Tunneling Spectra of the Water Pentamer: Structure and Dynamics Science 1996, 271, 62-64
28. Eckart, C. The Penetration of a Potential Barrier by Electrons Phys. Rev. 1930, 35, 1303-1309
29. Johnston, H. S.; Heicklen, J. Tunnelling Corrections for Unsymmetrical Eckart Potential Energy Barriers J. Phys. Chem. 1962, 66, 532-333
30. Brown, R. L. A Method of Calculating Tunneling Corrections for Eckart Potential Barriers J. Res. Natl. Bur. Stand. 1981, 86, 357-359
31. Schaftenaar, G.; Noordik, J. H. Molden: a Pre- and Post-Processing Program for Molecular and Electronic Structures J. Comput.-Aided Mol. Design 2000, 14, 123-134
32. Yagasaki, T.; Saito, S.; Ohmine, I. A Theoretical Study on Decomposition of Formic Acid in Sub- and Supercritical Water J. Chem. Phys. 2002, 117, 7631-7639
33. Honma, T.; Inomata, H. The Role of Local Structure on Formic Acid Decomposition in Supercritical Water: A Hybrid Quantum Mechanics/Monte Carlo Study Fluid Phase Equilib. 2007, 257, 238-243
34. Case, D. A.; Darden, T. A.; Cheatham, T. E., III; Simmerling, C. L.; Wang, J.; Duke, R. E.; Luo, R.; Walker, R. C.; Zhang, W.; Merz, K. M.; AMBER 12; University of California: San Francisco, 2012,.
35. Ludwig, R. Water: From Cluster to the Bulk Angew. Chem., Int. Ed. 2001, 40, 1808-1827
36. Kim, J.; Kim, K. S. Structures, Binding Energies, and Spectra of Isoenergetic Water Hexamer Clusters: Extensive ab initio Studies J. Phys. Chem. 1998, 109, 5886-5895
37. Yasaka, Y.; Yoshida, K.; Wakai, C.; Matubayasi, N.; Nakahara, M. Kinetics and Equilibrium Study on Formic Acid Decomposition in Relation to the Water-Gas-Shift Reaction J. Phys. Chem. A 2006, 110, 11082-11090
38. Fujii, T.; Hayashi, R.; Kawasaki, S.; Suzuki, A.; Oshima, Y. Effects of Pressure on Decomposition of Formic Acid in Sub- and Super-Critical Water J. Supercrit. Fluids 2012, 71, 114-119