| Author(s): |
C B. Kellogg; Karl K. Irikura; |
| Title: |
Gas Phase Thermochemistry of Iron Oxides and Hydroxides: Portrait of a Super-Efficient Flame Suppressant |
| Published: |
November 01, 1999 |
| Abstract: |
In the search for non-ozone depleting Halon (CF3Br) replacements, several metals, including iron, have been identified as super-efficient flame suppressants. Although some thermochemical data exist for the species that are thought to be most important in iron's flame chemistry, a more complete and accurate characterization of the thermochemistry of iron oxides, hydrides and hydroxides is required to improve kinetic flame models. In this investigation predicted enthalpies (δrxnHO ) and free energies (δrxnG 1500) of the reactions of several FeOxHy species in methane flames are reported. Heats of formation (δfHO ) for the FeOxHy species of interest are also recommended. The hybrid B3LYP density-functional method and the CCSD(T) coupled-cluster method are employed in conjunction with a relativistic effective core potential on the iron center and a valence triple-zeta basis on all atoms in order to characterize the relative energetics of the important species. |
| Citation: |
Journal of Physical Chemistry A |
| Volume: |
103 |
| Issue: |
No. 8 |
| Keywords: |
Ab initio;B3LYP;ECP;flame suppressant;iron;thermochemistry;transition metal |
| Research Areas: |
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