CO2 adsorption on carbonaceous surfaces: A combined experimental and theoretical study

Carbon

Volumn 41, Issue 1, 2003, Pages 29-39

  Montoya, Alejandro ^a   Mondragón, Fanor ^a   Truong, Thanh N ^b  

^a UNIVERSIDAD DE ANTIOQUIA   (Colombia)

^b UNIVERSITY OF UTAH   (United States)

Author keywords

A. Char; B. Gasification; C. Chemisorption, Molecular simulation; D. Surface oxygen complexes

Indexed keywords

ADSORPTION; CHEMISORPTION; COMPUTER SIMULATION; GASIFICATION; OXIDATION;

SURFACE OXYGEN COMPLEXES;

CARBON DIOXIDE;

EID: 0037214238     PISSN: 00086223     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0008-6223(02)00249-X     Document Type: Article

References (47)

1. Koenig P.C., Squires R.G., Laurendeau N.M. Evidence for two-site model of char gasification by carbon dioxide. Carbon. 23:(5):1985;531-536.
2. Marchon B., Tysoe W.T., Carrazza J., Heinemann H., Somorjai G.A. Reactive and kinetic properties of carbon monoxide and carbon dioxide on a graphite surface. J. Phys. Chem. 92:(20):1988;5744-5749.
3. Kelemen S.R., Freund H. A comparison of dioxygen and carbon dioxide oxidation of glassy carbon surfaces. Carbon. 23:(6):1985;723-729.
4. Bonner F., Turkevich J. Study of the carbon dioxide-carbon reaction using C as a tracer. J. Am. Chem. Soc. 73:1951;561-564.
5. Calo J.M., Hall P.J. Applications of energetic distributions of oxygen surface complexes to carbon and char reactivity and characterization. Fundamental issues in control of carbon gasification reactivity. NATO ASI series E. vol. 192:1991;329-368 Kluwer Academic, Dordrecht.
6. Fritz O.W., Huettinger K.J. Active sites and intrinsic rates of carbon-gas reactions - a definite confirmation with the carbon-carbon dioxide reaction. Carbon. 31:(6):1993;923-930.
7. Barton S.S., Harrison B.H. Acidic surface oxide structures on carbon and graphite. Carbon. 13:(4):1975;283-288.
8. Marchon B., Carrazza J., Heinemann H., Somorjai G.A. TPD and XPS studies of oxygen, carbon dioxide, and water adsorption on clean polycrystalline graphite. Carbon. 26:(4):1988;507-514.
9. Moulijn J.A., Kapteijn F. Towards a unified theory of reactions of carbon with oxygen-containing molecules. Carbon. 33:(8):1995;1155-1165.
10. Huettinger K.J., Fritz O.W. The carbon-carbon dioxide reaction: an extended treatment of the active-site concept. Carbon. 29:(8):1991;1113-1118.
11. Zhang Z.G., Kyotani T., Tomita A. TPD study on coal chars chemisorbed with oxygen-containing gases. Energy Fuels. 2:(5):1988;679-684.
12. Radovic L.R., Jiang H., Lizzio A.A. A transient kinetics study of char gasification in carbon dioxide and oxygen. Energy Fuels. 5:(1):1991;68-74.
13. 2 gasification study. Carbon. 32:(7):1994;1223-1231.
14. Kapteijn F., Meijer R., Moulijn J.A. Transient kinetic techniques for detailed insight in gas-solid reactions. Energy Fuels. 6:(4):1992;494-497.
15. Huettinger K.J. Active sites and carbon gasification kinetics: theoretical treatment and experimental results. Fundamental issues in control of carbon gasification reactivity. NATO ASI series E. vol. 192:1991;163-173 Kluwer Academic, Dordrecht.
16. 2 transient kinetic experiments. Fundamental issues in control of carbon gasification reactivity. NATO ASI series E. vol. 192:1991;221-233 Kluwer Academic, Dordrecht.
17. Starsinic M., Taylor R.L., Walker P.L. Jr., Painter P.C. FTIR studies of saran chars. Carbon. 21:(1):1983;69-74.
18. Zhuang Q.L., Kyotani T., Tomita A. DRIFT and TK/TPD analyses of surface oxygen complexes formed during carbon gasification. Energy Fuels. 8:(3):1994;714-718.
19. Pan Z., Yang R.T. Strongly bonded oxygen in graphite: detection by high-temperature TPD and characterization. Ind. Eng. Chem. Res. 31:(12):1992;2675-2680.
20. Dubsky J., Beran S. Quantum chemical study of oxygen adsorption on graphite. II. Molecular orbital study of dissociation of molecular oxygen on graphite. Surf. Sci. 79:(1):1979;53-62.
21. Huettinger K.J. Transport and other effects in coal gasification. New trends in coal science. NATO ASI series C. vol. 244:1988;453-480 Kluwer Academic, Dordrecht.
22. 2. Langmuir. 11:(12):1995;4742-4747.
23. Bottani E.J., Bakaev V., Steele W. A simulation/experimental study of the thermodynamic properties of carbon dioxide on graphite. Chem. Eng. Sci. 49:(17):1994;2931-2939.
24. Lussow R.O., Vastola F.J., Walker P.L. Jr. Kinetics of oxygen interaction with graphon between 450 and 675 °C. Carbon (Oxford). 5:(6):1967;591-602.
25. Montoya A., Truong T.N., Sarofim A.F. Spin contamination in Hartree-Fock and density functional theory wavefunctions in modeling of adsorption on graphite. J. Phys. Chem. A. 104:(26):2000;6108-6110.
26. Montoya A., Mondragón F., Truong T.N. Adsorption on carbonaceous surfaces: cost-effective computational strategies for quantum chemistry studies of aromatic systems. Carbon. 40:(11):2002;1863-1872.
27. Montoya A., Truong T.N., Sarofim A.F. Application of density functional theory to the study of the reaction of NO with char-bound nitrogen during combustion. J. Phys. Chem. A. 104:(36):2000;8410-8418.
28. Becke A.D. Density-functional thermochemistry. II. The effect of the Perdew-Wang generalized-gradient correlation correction. J. Chem. Phys. 97:(12):1992;9173-9177.
29. Becke A.D. Density-functional thermochemistry. I. The effect of the exchange-only gradient correction. J. Chem. Phys. 96:(3):1992;2155-2160.
30. Becke A.D. Density-functional thermochemistry. III. The role of exact exchange. J. Chem. Phys. 98:(7):1993;5648-5652.
31. Lee C., Yang W., Parr R.G. Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density. Phys. Rev. B: Condens. Matter. 37:(2):1988;785-789.
32. Frisch MJ, Trucks GW, Schlegel HB, Scuseria GE, Robb MA, Cheeseman JR et al. Gaussian 98, Rev. A.9. Pittsburgh, PA; 1998.
33. Webb P.A., Orr C. Analytical methods in fine particle technology. 1997;253-256 Micromeritics Instrumental, Norcross.
34. Pan H., Ritter J.A., Balbuena P.B. Examination of the approximations used in determining the isosteric heat of adsorption from the Clausius-Clapeyron equation. Langmuir. 14:(21):1998;6323-6327.
35. Al-Muhtaseb S.A., Ritter J.A. Roles of surface heterogeneity and lateral interactions on the isosteric heat of adsorption and adsorbed phase heat capacity. J. Phys. Chem. B. 103:(13):1999;2467-2479.
36. Myers A.L. Thermodynamics of adsorption in porous materials. AIChE J. 48:(1):2002;145-160.
37. Chen S.G., Yang R.T. Titration for basal plane versus edge plane surface on graphitic carbons by adsorption. Langmuir. 9:(11):1993;3259-3263.
38. Montoya A., Truong T.-T.T., Mondragon F., Truong T.N. 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. 105:(27):2001;6757-6764.
39. Chen N., Yang R.T. Ab initio molecular orbital calculation on graphite: selection of molecular system and model chemistry. Carbon. 36:(7/8):1998;1061-1070.
40. 2O using ab initio molecular orbital theory. J. Phys. Chem. B. 103:(17):1999;3434-3441.
41. Radovic L.R., Walker P.L. Jr., Jenkins R.G. Importance of carbon active sites in the gasification of coal chars. Fuel. 62:(7):1983;849-856.
42. van Duijneveldt F.B., van Duijneveldt-van de Rijdt J.G.C.M., van Lenthe J.H. State of the art in counterpoise theory. Chem. Rev. (Washington, DC). 94:(7):1994;1873-1885.
43. 2 ratio during carbon oxidation. Extended Abstracts, 23rd Biennial Conference on Carbon, State College, PA: 1997;414-415 American Carbon Society.
44. Skokova K., Radovic L.R. On the role of carbon-oxygen surface complexes in the carbon/oxygen reaction mechanism. Am. Chem. Soc., Div. Fuel Chem. 41:(1):1996;143-147.
45. Scott A.P., Radom L. Harmonic vibrational frequencies: an evaluation of Hartree-Fock, Moeller-Plesset, quadratic configuration interaction, density functional theory, and semiempirical scale factors. J. Phys. Chem. 100:(41):1996;16502-16513.
46. Meldrum B.J., Rochester C.H. Infrared spectra of carbonaceous chars under carbonization and oxidation conditions. Fuel. 70:(1):1991;57-63.
47. Fanning P.E., Vannice M.A. A DRIFT study of the formation of surface groups on carbon by oxidation. Carbon. 31:(5):1993;721-730.