메뉴 건너뛰기




Volumn 42, Issue 14, 2004, Pages 2921-2928

On the microscopic mechanism of carbon gasification: A theoretical study

Author keywords

A. Graphitic carbon; B. Gasification; C. Computational chemistry, Modeling; D. Reaction kinetics

Indexed keywords

CARBON; COAL COMBUSTION; DESORPTION; ELECTRONIC STRUCTURE; GRAPHITE; MICROSCOPIC EXAMINATION; POTENTIAL ENERGY; REACTION KINETICS; SURFACE STRUCTURE;

EID: 4444335519     PISSN: 00086223     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.carbon.2004.07.002     Document Type: Article
Times cited : (62)

References (36)
  • 1
    • 0005364048 scopus 로고
    • 2 and graphite
    • 2 and graphite. Carbon 1965;3:107-8.
    • (1965) Carbon , vol.3 , pp. 107-108
    • Hennig, G.R.1
  • 3
    • 0342717032 scopus 로고
    • The mechanism of the steam-carbon reaction
    • Long FJ, Sykes KW. The mechanism of the steam-carbon reaction. Proc R Soc Lond Ser A 1948:193:377-99.
    • (1948) Proc R Soc Lond Ser A , vol.193 , pp. 377-399
    • Long, F.J.1    Sykes, K.W.2
  • 4
    • 0027701237 scopus 로고
    • A new surface oxygen complex on carbon - Toward a unified mechanism for carbon gasification reactions
    • Chen SG, Yang RT, Kapteijn F, Moulijn JA. A new surface oxygen complex on carbon - toward a unified mechanism for carbon gasification reactions. Ind Eng Chem Res 1993;32:2835-40.
    • (1993) Ind Eng Chem Res , vol.32 , pp. 2835-2840
    • Chen, S.G.1    Yang, R.T.2    Kapteijn, F.3    Moulijn, J.A.4
  • 6
    • 0000397957 scopus 로고    scopus 로고
    • Ab initio molecular orbital study of the unified mechanism and pathways for gas-carbon reactions
    • Chen N, Yang RT. Ab initio molecular orbital study of the unified mechanism and pathways for gas-carbon reactions. J Phys Chem A 1998;102:6348-56.
    • (1998) J Phys Chem A , vol.102 , pp. 6348-6356
    • Chen, N.1    Yang, R.T.2
  • 7
    • 0025623910 scopus 로고
    • A method for the determination of active sites and true activation energies in carbon gasification: (II) Experimental results
    • Hüttinger KJ, Nill JS. A method for the determination of active sites and true activation energies in carbon gasification: (II) Experimental results. Carbon 1990;28:457-65.
    • (1990) Carbon , vol.28 , pp. 457-465
    • Hüttinger, K.J.1    Nill, J.S.2
  • 8
    • 0026384821 scopus 로고
    • The carbon-carbon dioxide reaction - An extended treatment of the active-site concept
    • Hüttinger KJ, Fritz OW. The carbon-carbon dioxide reaction - an extended treatment of the active-site concept. Carbon 1991;29:1113-8.
    • (1991) Carbon , vol.29 , pp. 1113-1118
    • Hüttinger, K.J.1    Fritz, O.W.2
  • 9
    • 0006945410 scopus 로고
    • Uncatalyzed and platimum-catalyzed gasification of carbon by water and carbon dioxide
    • Holstein WL, Boudart MJ. Uncatalyzed and platimum-catalyzed gasification of carbon by water and carbon dioxide. J Catal 1982;75:337-53.
    • (1982) J Catal , vol.75 , pp. 337-353
    • Holstein, W.L.1    Boudart, M.J.2
  • 10
    • 0001261166 scopus 로고
    • Importance of catalyst dispersion in the gasification of lignite chars
    • Radovic LR, Walker Jr PL, Jenkins RG. Importance of catalyst dispersion in the gasification of lignite chars. J Catal 1983;82:382-94.
    • (1983) J Catal , vol.82 , pp. 382-394
    • Radovic, L.R.1    Walker Jr., P.L.2    Jenkins, R.G.3
  • 12
    • 0037245711 scopus 로고    scopus 로고
    • Electronic structure methods applied to gas-carbon reactions
    • Zhu Z, Lu GQ, Finnerty J, Yang RT. Electronic structure methods applied to gas-carbon reactions. Carbon 2003;41:635-58.
    • (2003) Carbon , vol.41 , pp. 635-658
    • Zhu, Z.1    Lu, G.Q.2    Finnerty, J.3    Yang, R.T.4
  • 13
    • 0036041052 scopus 로고    scopus 로고
    • Ab initio modelling of basal plane oxidation of graphenes and implications for modeling char combustion
    • Frankcombe TJ, Bhatia SK, Smith SC. Ab initio modelling of basal plane oxidation of graphenes and implications for modeling char combustion. Carbon 2002;40:2341-9.
    • (2002) Carbon , vol.40 , pp. 2341-2349
    • Frankcombe, T.J.1    Bhatia, S.K.2    Smith, S.C.3
  • 14
    • 0005373740 scopus 로고
    • Kinetic anisotropy in the oxidation of graphite
    • Thomas JM, Jones KM. Kinetic anisotropy in the oxidation of graphite. J Nucl Mater 1964;11:236-9.
    • (1964) J Nucl Mater , vol.11 , pp. 236-239
    • Thomas, J.M.1    Jones, K.M.2
  • 15
    • 0041757756 scopus 로고    scopus 로고
    • Hybrid approach for generating realistic amorphous carbon structure using metropolis and reverse Monte Carlo
    • Opletal G, Petersen TC, O'Malley B, Snook I, McCulloch DG, Marks N, et al. Hybrid approach for generating realistic amorphous carbon structure using metropolis and reverse Monte Carlo. Mol Sim 2002;28:927-38.
    • (2002) Mol Sim , vol.28 , pp. 927-938
    • Opletal, G.1    Petersen, T.C.2    O'Malley, B.3    Snook, I.4    McCulloch, D.G.5    Marks, N.6
  • 16
    • 0041735458 scopus 로고    scopus 로고
    • Structural analysis of carbonaceous solids using an adapted reverse Monte Carlo algorithm
    • Petersen T, Yarovsky I, Snook I, McCulloch DG, Opetal G. Structural analysis of carbonaceous solids using an adapted reverse Monte Carlo algorithm. Carbon 2003;41:2403-11.
    • (2003) Carbon , vol.41 , pp. 2403-2411
    • Petersen, T.1    Yarovsky, I.2    Snook, I.3    McCulloch, D.G.4    Opetal, G.5
  • 17
    • 0030207811 scopus 로고    scopus 로고
    • Monte Carlo simulation of carbon gasification using molecular orbital theory
    • Kyotani T, Ito K, Tomita A, Radovic LR. Monte Carlo simulation of carbon gasification using molecular orbital theory. AIChE J 1996;42:2303-7.
    • (1996) AIChE J , vol.42 , pp. 2303-2307
    • Kyotani, T.1    Ito, K.2    Tomita, A.3    Radovic, L.R.4
  • 18
    • 0035850380 scopus 로고    scopus 로고
    • CO desorption from oxygen species on carbonaceous surface: 1. Effects of the local structure of the active site and the surface coverage
    • Montoya A, Truong TTT, Mondragon F, Truong TN. CO desorption from oxygen species on carbonaceous surface: 1. Effects of the local structure of the active site and the surface coverage. J Phys Chem A 2001;105:6757-64.
    • (2001) J Phys Chem A , vol.105 , pp. 6757-6764
    • Montoya, A.1    Truong, T.T.T.2    Mondragon, F.3    Truong, T.N.4
  • 19
    • 0037172134 scopus 로고    scopus 로고
    • First-principles kinetics of CO desorption from oxygen species on carbonaceous surface
    • Montoya A, Mondragon F, Truong TN. First-principles kinetics of CO desorption from oxygen species on carbonaceous surface. J Phys Chem A 2002;106:4236-9.
    • (2002) J Phys Chem A , vol.106 , pp. 4236-4239
    • Montoya, A.1    Mondragon, F.2    Truong, T.N.3
  • 20
    • 0001143631 scopus 로고    scopus 로고
    • Ab initio molecular orbital calculation on graphite: Selection of molecular system and model chemistry
    • Chen N, Yang RT. Ab initio molecular orbital calculation on graphite: Selection of molecular system and model chemistry. Carbon 1998;36:1061-70.
    • (1998) Carbon , vol.36 , pp. 1061-1070
    • Chen, N.1    Yang, R.T.2
  • 21
    • 0034224741 scopus 로고    scopus 로고
    • Spin contamination in Hartree-Fock and density functional theory wavefunctions in modelling of adsorption on graphite
    • Montoya A, Truong TN, Sarofim AF. Spin contamination in Hartree-Fock and density functional theory wavefunctions in modelling of adsorption on graphite. J Phys Chem A 2000;104:6108-10.
    • (2000) J Phys Chem A , vol.104 , pp. 6108-6110
    • Montoya, A.1    Truong, T.N.2    Sarofim, A.F.3
  • 22
    • 0000189651 scopus 로고
    • Density-functional thermochemistry. 3. The role of exact exchange
    • Becke AD. Density-functional thermochemistry, 3. The role of exact exchange. J Chem Phys 1993;98:5648-52.
    • (1993) J Chem Phys , vol.98 , pp. 5648-5652
    • Becke, A.D.1
  • 24
    • 33748545144 scopus 로고
    • Influence of polarization functions on molecular-orbital hydrogenation energies
    • Hariharan PC, Pople JA. Influence of polarization functions on molecular-orbital hydrogenation energies. Theor Chim Acta 1973;28:213-22.
    • (1973) Theor Chim Acta , vol.28 , pp. 213-222
    • Hariharan, P.C.1    Pople, J.A.2
  • 25
    • 33645949559 scopus 로고
    • Self-consistent molecular orbital methods. XXIII. A polarization-type basis set for second-row elements
    • Francl MM, Pietro WJ, Hehre WJ, Binkley JS, Gordon MS, DeFrees DJ, et al. Self-consistent molecular orbital methods. XXIII. A polarization-type basis set for second-row elements. J Chem Phys 1982;77:3654-65.
    • (1982) J Chem Phys , vol.77 , pp. 3654-3665
    • Francl, M.M.1    Pietro, W.J.2    Hehre, W.J.3    Binkley, J.S.4    Gordon, M.S.5    DeFrees, D.J.6
  • 27
    • 0000953556 scopus 로고    scopus 로고
    • Electrical conductivity of anthracites as a function of heat treatment temperature
    • Celzard A, Mareche JF, Payot F, Begin D, Furdin G. Electrical conductivity of anthracites as a function of heat treatment temperature. Carbon 2000;38:1207-15.
    • (2000) Carbon , vol.38 , pp. 1207-1215
    • Celzard, A.1    Mareche, J.F.2    Payot, F.3    Begin, D.4    Furdin, G.5
  • 28
    • 84915795014 scopus 로고    scopus 로고
    • Solid-state C-13 NMR characterization of matched tars and chars from rapid coal devolatilization
    • Perry ST, Hambly EM, Fletcher TH, Solum MS, Pugmire RJ. Solid-state C-13 NMR characterization of matched tars and chars from rapid coal devolatilization. Proc Combust Inst 2000;28:2313-9.
    • (2000) Proc Combust Inst , vol.28 , pp. 2313-2319
    • Perry, S.T.1    Hambly, E.M.2    Fletcher, T.H.3    Solum, M.S.4    Pugmire, R.J.5
  • 30
    • 36549095692 scopus 로고
    • An improved algorithm for reaction-path following
    • Gonzalez C, Schlegel HB. An improved algorithm for reaction-path following. J Chem Phys 1989;90:2154-61.
    • (1989) J Chem Phys , vol.90 , pp. 2154-2161
    • Gonzalez, C.1    Schlegel, H.B.2
  • 31
    • 33750614386 scopus 로고
    • Reaction-path following in mass-weighted internal coordinates
    • Gonzalez C, Schlegel HB. Reaction-path following in mass-weighted internal coordinates. J Phys Chem 1990;94:5523-7.
    • (1990) J Phys Chem , vol.94 , pp. 5523-5527
    • Gonzalez, C.1    Schlegel, H.B.2
  • 33
    • 0011083273 scopus 로고    scopus 로고
    • Harmonic vibrational frequencies: An evaluation of Hartree-Fock, Moller-Plesset, quadratic configuration interaction, density functional theory, and semiempirical scale factors
    • Scott AP, Radom L. Harmonic vibrational frequencies: An evaluation of Hartree-Fock, Moller-Plesset, quadratic configuration interaction, density functional theory, and semiempirical scale factors. J Phys Chem 1996;100:16502-13.
    • (1996) J Phys Chem , vol.100 , pp. 16502-16513
    • Scott, A.P.1    Radom, L.2
  • 35
    • 0027277709 scopus 로고
    • Active-sites and intrinsic rates of carbon-gas reactions-a definite confirmation with the carbon-carbon dioxide reaction
    • Fritz OW, Hüttinger KJ. Active-sites and intrinsic rates of carbon-gas reactions-a definite confirmation with the carbon-carbon dioxide reaction. Carbon 1993;31:923-30.
    • (1993) Carbon , vol.31 , pp. 923-930
    • Fritz, O.W.1    Hüttinger, K.J.2
  • 36
    • 0027884623 scopus 로고
    • Evaluation of thermal-desorption spectra for heterogeneous surfaces-application to carbon surface oxides
    • Ma MC, Brown TC, Haynes BS, Evaluation of thermal-desorption spectra for heterogeneous surfaces-application to carbon surface oxides. Surf Sci 1993;297:312-26.
    • (1993) Surf Sci , vol.297 , pp. 312-326
    • Ma, M.C.1    Brown, T.C.2    Haynes, B.S.3


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.