A comparative study of carbon gasification with O2 and CO2 by density functional theory calculations

Energy and Fuels

Volumn 16, Issue 6, 2002, Pages 1359-1368

  Zhu, Z H ^a   Finnerty, J ^a   Lu, G Q ^b   Yang, R T ^b  

^a UNIVERSITY OF QUEENSLAND   (Australia)

^b UNIVERSITY OF MICHIGAN   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ACTIVATION ENERGY; ADSORPTION; CALCULATIONS; CARBON DIOXIDE; CHEMICAL BONDS; DISSOCIATION; GASIFICATION; HIGH PRESSURE EFFECTS; OXYGEN; PROBABILITY DENSITY FUNCTION; RATE CONSTANTS;

ACTIVE SITES; ADSORPTION CAPACITY; CARBON GASIFICATION; GAS CHEMISORPTION;

CARBON;

EID: 0036862595     PISSN: 08870624     EISSN: None     Source Type: Journal    
DOI: 10.1021/ef0200020     Document Type: Article

References (30)

1. Laine, N. R.; Vastola, F. J.; Walker, P. L., Jr. J. Phys. Chem. 1963, 67, 2030.
2. Radovic, L. R.; Walker, P. L., Jr.; Jenkins, R. G. Fuel 1983, 62, 849.
3. Kelemen, S. R.; Freund, H. Carbon 1985, 23, 619.
4. Su, J. L.; Perlmutter, D. D. AICHE J. 1985, 31, 1725.
5. Floess, J. K.; Longwell, J. P.; Sarofim, J. F. Energy Fuels 1988, 2, 18.
6. Lizzio, A. A.; Piotrowski, A.; Radovic, L. R. Fuel 1988, 67, 1691.
7. Lizzio, A. A.; Jiang, H.; Radovic, L. R. Carbon 1990, 28, 27.
8. Zhang, Z.; Kyotani, T.; Tomita, A. Energy Fuels 1988, 2, 679.
9. Zhu, Z.; Furusawa, T.; Adschiri, T.; Nozaki, T. Am. Chem. Soc. Div. Fuel Prepr. 1989, 34, 87.
10. Walker, P. L., Jr.; Taylor, R. L.; Ranish, J. M. Carbon 1991, 29, 411.
11. Radovic L. R.; Jiang H.; Lizzio, A. A. Energy Fuels 1991, 5, 68.
12. Li, Y. H.; Radovic L. R.; Lu, G. Q.; Rudolph, V. Chem. Eng. Sci. 1999, 54, 4125.
13. Huang, H. Y.; Yang, R. T. J. Catal. 1999, 185, 286.
14. Chen, S. G.; Yang, R. T. Energy Fuels 1997, 11, 421.
15. Pan, Z. J.; Yang, R. T. Ind. Eng. Chem. Res. 1992, 1992, 31, 2675.
16. Chen, S. G.; Yang, R. T. J. Catal. 1992, 138, 12.
17. Chen, S. G.; Yang, R. T.; Kapteijn, F.; Moulijn, J. A. Ind. Eng. Chem. Res. 1993, 32, 2835.
18. Chen, S. G.; Yang, R. T. J. Catal. 1993, 141, 102.
19. Chen, N.; Yang, R. T. J. Phys. Chem. A 1998, 102, 6348.
20. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Zakrzewski, V. G.; Montgomery, J. A., Jr.; Stratmann, R. E.; Burant J. C.; Dapprich, S.; Millam, J. M.; Daniels, D.; Kudin, K. N.; Strain, M. C.; Farkas, O.; Tomasi, J.; Barone, V.; Cossi, M.; Cammi, R.; Mennucci, B.; Pomelli, C.; Adamo, C.; Clifford, S.; Ochterski, J.; Petersson, G. A.; Ayala, P. Y.; Cui, Q.; Morokuma, K.; Malick, D. K.; Rabuck, A. D.; Raghavachari, K.; Foresman, J. B.; Cioslowski, J.; Ortiz, J. V.; Baboul, A. G.; Stefanov, B.; Liu, G.; Liashenko, A.; Piskorz, P.; Komaromi, I.; Gomperts, R.; Martin, R. L.; Fox, D. J.; Keith, T.; Al-Laham, M. A.; Peng, Y.; Nanayakkara, A.; Gonzalez, C.; Challacombe, M.; Gill, P. M. W.; Johnson, B.; Chen, W.; Wong, M. W.; Andres, J. L.; Gonzalez, Head-Gordon, M. Replogle, E. S.; Pople, J. A. Gaussian 98, Revision A.7; Gaussian, Inc.; Pittsburgh, PA, 1998.
21. Foresman, J. B.; Frisch, A. Exploring Chemistry with Electronic Structure Methods, 2nd ed; Gaussian: Pittsburgh, PA, 1996; p 64.
22. Chen, N.; Yang, R. T. Carbon 1998, 36, 1061-1070.
23. Kyotani, T.; Tomita, A. J. Phys. Chem. 1999, 103, 3434.
24. Montoya, A.; Trong, T. N.; Sarofim, A. F. J. Phys. Chem. A 2000, 104, 6108-6110.
25. Walker, P. L., Jr.; Rusinko, F., Jr.; Austin, L. G. Advances in Catalysis; Academic Press: New York, 1959; Vol. 11, p. 133.
26. Degroot, W. F.; Osterheld, T. H.; Richards, G. N. Carbon 1991, 29, 185.
27. Gulbransen, E. A.; Andrew, K. F. Ind. Eng. Chem. 1952, 44, 1034.
28. Blyholder, G.; Eyring, H. J. Phy. Chem. 1957, 61, 682.
29. Yang, R. T.; Wong, C. J. Chem. Phys. 1981, 75, 4471.
30. Wong, C.; Yang, R. T. J. Chem. Phys. 1983, 78, 3325.