- Author
-
Shi, T.
|
Wang, X.
|
Deng, J.
|
Wen, Z.
- Title
- Mechanism at the Initial Stage of the Room-Temperature Oxidation of Coal.
- Coporate
- Northwest Univ., Xi'an 710069, China
Xi'an Science and Technology Univ., Xi'an 710054, China
- Journal
-
Combustion and Flame,
Vol. 140,
No. 4,
332-345,
March 2005
- Keywords
-
coal
|
oxidation
|
experiments
|
temperature
|
thermodynamics
|
activation energy
|
reaction kinetics
- Identifiers
- DFT-B3LYP and ONIOM methods; models of coal molecules; selected structural parameters and Mulliken atomic charges; main structural parameters of intermediates; main structural parameters of transition states; main structural parameters of products; thermodynamic data of all species and activation energies of the reactions and reverse reactions