메뉴 건너뛰기




Volumn 44, Issue 2, 1998, Pages 405-415

Role of Water in Formic Acid Decomposition

Author keywords

[No Author keywords available]

Indexed keywords

CATALYSTS; CHEMICAL BONDS; COMPOSITION EFFECTS; COMPUTATIONAL METHODS; DECOMPOSITION; DEHYDRATION; ISOMERIZATION; MOLECULAR DYNAMICS; MOLECULAR STRUCTURE; QUANTUM THEORY; WATER;

EID: 0032002502     PISSN: 00011541     EISSN: None     Source Type: Journal    
DOI: 10.1002/aic.690440217     Document Type: Article
Times cited : (214)

References (35)
  • 1
    • 0000189651 scopus 로고
    • Density-Functional Thermochemistry. III. the Role of Exact Exchange
    • Becke, A. D., " Density-Functional Thermochemistry. III. The Role of Exact Exchange," J. Chem. Phys., 98, 5648 (1993).
    • (1993) J. Chem. Phys. , vol.98 , pp. 5648
    • Becke, A.D.1
  • 2
    • 84948355108 scopus 로고
    • The Structure of the Other Rotamer of Formic Acid, cis-HCOOH
    • Bjarnov, E., and W. H. Hocking, " The Structure of the Other Rotamer of Formic Acid, cis-HCOOH," Z. Naturforsch. Teil A, 33, 610 (1978).
    • (1978) Z. Naturforsch. Teil A , vol.33 , pp. 610
    • Bjarnov, E.1    Hocking, W.H.2
  • 3
    • 0026883009 scopus 로고
    • Thermal Decomposition of Dilute Aqueous Formic Acid Solutions
    • Bjerre, A. B., and E. Sørensen, " Thermal Decomposition of Dilute Aqueous Formic Acid Solutions," Ind. Eng. Chem. Res., 31, 1574 (1992).
    • (1992) Ind. Eng. Chem. Res. , vol.31 , pp. 1574
    • Bjerre, A.B.1    Sørensen, E.2
  • 4
    • 37049120752 scopus 로고
    • Dehydration Mechanisms in the Thermal Decomposition of Gaseous Formic Acid
    • Blake, P. G., H. H. Davies, and G. E. Jackson, " Dehydration Mechanisms in the Thermal Decomposition of Gaseous Formic Acid," J. Chem. Soc.(B), 1923 (1971).
    • (1971) J. Chem. Soc.(B) , pp. 1923
    • Blake, P.G.1    Davies, H.H.2    Jackson, G.E.3
  • 5
    • 0000738034 scopus 로고
    • The Homogeneous Decomposition Reactions of Gaseous Formic Acid
    • Blake, P. G., and C. Hinshelwood, " The Homogeneous Decomposition Reactions of Gaseous Formic Acid," Proc. Roy. Soc. (A) 255, 444 (1960).
    • (1960) Proc. Roy. Soc. (A) , vol.255 , pp. 444
    • Blake, P.G.1    Hinshelwood, C.2
  • 6
    • 0342303656 scopus 로고    scopus 로고
    • Spectrokinetics of Solvo-Thermal Reactions
    • Committee of Solvothermal Technol. Res., Takamatsu, Kagawa, Japan
    • Brill, T. B., J. W. Schoppelrei, P. G. Maiella, and A. Belsky, " Spectrokinetics of Solvo-Thermal Reactions," Proc. Int. Conf. Solvothermal Reactions, Committee of Solvothermal Technol. Res., Takamatsu, Kagawa, Japan, p. 5 (1996).
    • (1996) Proc. Int. Conf. Solvothermal Reactions , pp. 5
    • Brill, T.B.1    Schoppelrei, J.W.2    Maiella, P.G.3    Belsky, A.4
  • 8
    • 36449007902 scopus 로고
    • A Comprehensive Theoretical Examination of Primary Dissociation Pathways of Formic Acid
    • Francisco, J. S., " A Comprehensive Theoretical Examination of Primary Dissociation Pathways of Formic Acid," J. Chem. Phys., 96, 1167 (1992).
    • (1992) J. Chem. Phys. , vol.96 , pp. 1167
    • Francisco, J.S.1
  • 10
    • 36449001866 scopus 로고
    • The Decarboxylation and Dehydration Reactions of Monomeric Formic Acid
    • Goddard, J. D., Y. Yamaguchi, and H. F. Schaefer, " The Decarboxylation and Dehydration Reactions of Monomeric Formic Acid," J. Chem. Phys., 96, 1158 (1992).
    • (1992) J. Chem. Phys. , vol.96 , pp. 1158
    • Goddard, J.D.1    Yamaguchi, Y.2    Schaefer, H.F.3
  • 13
    • 84887505129 scopus 로고
    • The Other Rotamer of Formic Acid, cis-HCOOH
    • Hocking, W. H., " The Other Rotamer of Formic Acid, cis-HCOOH," Z. Naturforsch. Teil A, 31, 1113 (1976).
    • (1976) Z. Naturforsch. Teil A , vol.31 , pp. 1113
    • Hocking, W.H.1
  • 14
    • 0020303409 scopus 로고
    • Thermal Decomposition of Formic Acid at High Temperatures in Shock Waves
    • Combust. Inst., Pittsburgh, PA
    • Hsu, D.S., W. M. Shaub, M. Blackburn, and M. C. Lin, " Thermal Decomposition of Formic Acid at High Temperatures in Shock Waves," Proc. Int. Symp. on Combustion, Combust. Inst., Pittsburgh, PA, p. 89 (1982).
    • (1982) Proc. Int. Symp. on Combustion , pp. 89
    • Hsu, D.S.1    Shaub, W.M.2    Blackburn, M.3    Lin, M.C.4
  • 15
    • 0542430132 scopus 로고
    • The Emission Spectrum of Molecular Hydrogen in the Extreme Ultraviolet
    • Jeppesen, C. R., " The Emission Spectrum of Molecular Hydrogen in the Extreme Ultraviolet," Phys. Rev., 44, 165 (1933).
    • (1933) Phys. Rev. , vol.44 , pp. 165
    • Jeppesen, C.R.1
  • 17
    • 19944382041 scopus 로고
    • Structure and Stability of the Formic Acid Monomer and the Formic Acid-Water Complex. An ab initio Study
    • Kumaresan, R., and P. Kolandaivel, " Structure and Stability of the Formic Acid Monomer and the Formic Acid-Water Complex. An ab initio Study," Z. Phys. Chem. 192, 191 (1995).
    • (1995) Z. Phys. Chem. , vol.192 , pp. 191
    • Kumaresan, R.1    Kolandaivel, P.2
  • 18
    • 0000961327 scopus 로고
    • 18 Formic Acid and Structure of Formic Acid
    • 18 Formic Acid and Structure of Formic Acid," J. Chem. Phys., 32, 1592 (1960).
    • (1960) J. Chem. Phys. , vol.32 , pp. 1592
    • Kwei, G.H.1    Curl Jr., R.F.2
  • 20
    • 0345491105 scopus 로고
    • Development of the Colle-Salvetti Correlation-Energy Formula into a Functional of the Electron Density
    • Lee, C., W. Yang, and R. G. Parr, " Development of the Colle-Salvetti Correlation-Energy Formula into a Functional of the Electron Density," Phys. Rev. (B), 37, 785 (1988).
    • (1988) Phys. Rev. (B) , vol.37 , pp. 785
    • Lee, C.1    Yang, W.2    Parr, R.G.3
  • 21
    • 0542358937 scopus 로고
    • Microwave Studies of Rotational Isomerism
    • Lide, D. R., Jr., " Microwave Studies of Rotational Isomerism," Trans. Amer. Crystallogr. Assoc., 2, 106 (1966).
    • (1966) Trans. Amer. Crystallogr. Assoc. , vol.2 , pp. 106
    • Lide Jr., D.R.1
  • 22
    • 58149206919 scopus 로고
    • Effects of Water on Combustion Kinetics at High Pressure
    • Combust. Inst., Pittsburgh, PA
    • Melius, C. F., N. E. Bergan, and J. E. Shepherd, " Effects of Water on Combustion Kinetics at High Pressure," Proc. Int. Symp. on Combustion, Combust. Inst., Pittsburgh, PA, p. 217 (1990).
    • (1990) Proc. Int. Symp. on Combustion , pp. 217
    • Melius, C.F.1    Bergan, N.E.2    Shepherd, J.E.3
  • 23
    • 0038596731 scopus 로고
    • Results Obtained with the Correlation Energy Density Functionals of Becke and Lee, Yang and Parr
    • Miehlich, B., A. Savin, H. Stoll, and H. Preuss, " Results Obtained with the Correlation Energy Density Functionals of Becke and Lee, Yang and Parr," Chem. Phys. Lett., 157, 200 (1989).
    • (1989) Chem. Phys. Lett. , vol.157 , pp. 200
    • Miehlich, B.1    Savin, A.2    Stoll, H.3    Preuss, H.4
  • 25
    • 0001192732 scopus 로고
    • Internal Rotation and Infrared Spectra of Formic Acid Monomer and Normal Coordinate Treatment of Out-of-Plane Vibrations of Monomer, Dimer, and Polymer
    • Miyazawa, T., and K. S. Pitzer, " Internal Rotation and Infrared Spectra of Formic Acid Monomer and Normal Coordinate Treatment of Out-of-Plane Vibrations of Monomer, Dimer, and Polymer," J. Chem. Phys., 30, 1076 (1959).
    • (1959) J. Chem. Phys. , vol.30 , pp. 1076
    • Miyazawa, T.1    Pitzer, K.S.2
  • 26
    • 2442481958 scopus 로고    scopus 로고
    • Using Redundant Internal Coordinates to Optimize Geometries and Transition States
    • Peng, C., P. Y. Alaya, H. B. Schlegel, and M. J. Frisch, " Using Redundant Internal Coordinates to Optimize Geometries and Transition States," J. Comp. Chem., 17, 49 (1996).
    • (1996) J. Comp. Chem. , vol.17 , pp. 49
    • Peng, C.1    Alaya, P.Y.2    Schlegel, H.B.3    Frisch, M.J.4
  • 27
    • 85005693478 scopus 로고
    • Combining Synchronous Transit and Quasi-Newton Methods for Finding Transition States
    • Peng, C., and H. B. Schlegel, " Combining Synchronous Transit and Quasi-Newton Methods for Finding Transition States," Isr. J. Chem., 33, 449 (1993).
    • (1993) Isr. J. Chem. , vol.33 , pp. 449
    • Peng, C.1    Schlegel, H.B.2
  • 28
    • 0000964549 scopus 로고
    • Ab Initia Study of the Unimolecular Pyrolysis Mechanisms of Formic Acid: Additional Comments Based on Refined Calculations
    • Ruelle, P., " Ab Initia Study of the Unimolecular Pyrolysis Mechanisms of Formic Acid: Additional Comments Based on Refined Calculations," J. Amer. Chem. Soc., 109, 1722 (1987).
    • (1987) J. Amer. Chem. Soc. , vol.109 , pp. 1722
    • Ruelle, P.1
  • 29
    • 0001689586 scopus 로고
    • Ab Initio Quantum-Chemical Study of the Unimolecular Pyrolysis Mechanisms of Formic Acid
    • Ruelle, P., U. W. Kesselring, and H. Nam-Tran, " Ab Initio Quantum-Chemical Study of the Unimolecular Pyrolysis Mechanisms of Formic Acid," J. Amer. Chem. Soc., 108, 371 (1986).
    • (1986) J. Amer. Chem. Soc. , vol.108 , pp. 371
    • Ruelle, P.1    Kesselring, U.W.2    Nam-Tran, H.3
  • 31
    • 84986439201 scopus 로고
    • Optimization of Equilibrium Geometries and Transition Structures
    • Schlegel, H. B., " Optimization of Equilibrium Geometries and Transition Structures," J. Comp. Chem., 3, 214 (1982).
    • (1982) J. Comp. Chem. , vol.3 , pp. 214
    • Schlegel, H.B.1
  • 32
    • 0001605444 scopus 로고
    • A Calculation of the Rates of the Ortho-Para Conversions and Isotope Exchanges in Hydrogen
    • Shavitt, I., " A Calculation of the Rates of the Ortho-Para Conversions and Isotope Exchanges in Hydrogen," J. Chem. Phys., 31, 1359 (1959).
    • (1959) J. Chem. Phys. , vol.31 , pp. 1359
    • Shavitt, I.1
  • 33
    • 58149206224 scopus 로고
    • Phenol Oxidation in Supercritical Water
    • Thornton, T. D., and P. E. Savage, " Phenol Oxidation in Supercritical Water," J. Supercrit. Fluids, 3, 240 (1990).
    • (1990) J. Supercrit. Fluids , vol.3 , pp. 240
    • Thornton, T.D.1    Savage, P.E.2
  • 34
    • 0004197465 scopus 로고
    • Minnesota Supercomputer Center, Inc., Minneapolis, MN
    • XMol, version 1.3.1, Minnesota Supercomputer Center, Inc., Minneapolis, MN (1993).
    • (1993) XMol, Version 1.3.1
  • 35
    • 0031676745 scopus 로고    scopus 로고
    • Decomposition of Formic Acid under Hydrothermal Conditions
    • in press
    • Yu, J., and P. E. Savage, " Decomposition of Formic Acid under Hydrothermal Conditions," Ind. Eng. Chem. Res., in press (1998).
    • (1998) Ind. Eng. Chem. Res.
    • Yu, J.1    Savage, P.E.2


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.