Analysis of the reaction of carbon with O2 using ab initio molecular orbital theory

ACS Division of Fuel Chemistry, Preprints

Volumn 45, Issue 2, 2000, Pages 221-223

  Kyotani, Takashi ^a   Tomita, Akira ^a  

^a TOHOKU UNIVERSITY   (Japan)

Author keywords

Ab initio MO theory; Carbon gasification; O2 chemisorption

Indexed keywords

EID: 0039591596     PISSN: 05693772     EISSN: None     Source Type: Conference Proceeding    
DOI: None     Document Type: Article

References (14)

1. Zhuang, Q-L.; Kyotani, T.; Tomita, A. Energy Fuels, 1995, 9, 630.
2. Zhuang, Q-L.; Kyotani, T.; Tomita, A. Energy Fuels, 1996, 10, 169.
3. Pan, Z. J.; Yang, R. T. J. Catal. 1990, 123, 206.
4. Chen, S. G.; Yang, R. T. J. Catal. 1993, 141, 102.
5. Chen, S. G.; Yang, R. T.; Kapteijn, F.; Moulijn, J. A. Ind. Eng. Chem. Res. 1993, 32, 2835.
6. Janiak, C.; Hoffmann, R.; Sjövall, P.; Kasemo, B. Langmuir, 1993, 9, 3427.
7. Kyotani, T.; Ito, K.; Tomita, A.; Radovic, L. R. AIChE J. 1996, 42, 2303.
8. Kyotani, T.; Ogasawara, S.; Radovic, L. R.; Tomita, A. Proc. Carbon'96, Newcastle upon Tyne, 1996, 276.
9. Skokova, K.; Radovic, L. R. Prepr.-Am. Chem. Soc. Div. Fuel. Chem. 1996, 41, 143.
10. Chen, S. G.; Yang, R. T. Energy Fuels 1997, 11, 421.
11. Chen, N.; Yang, R. T. J. Phys. Chem. A, 1998, 102, 6348.
12. Kyotani, T.; Tomita, A. J. Phys. Chem. B, 1999, 103, 3434.
13. Frisch M. J. et al. Gaussian 94, Revision E.2, Gaussian, Inc., Pittsburgh PA, 1995.
14. Frisch M. J. et al. Gaussian 98, Revision A.7, Gaussian, Inc., Pittsburgh PA, 1998.