FUEL 35 |
| Density Functional Theory calculations have been performed to predict the binding mechanism of flue gas pollutants such as SO2, Hg0, HgCl2, HgO and SeO2 on pure Pd (001) and Au (001) and their binary alloys. A weak interaction has been obtained for SO2 and HgCl2 molecules on Pd (001), whereas Hg0, HgO and SeO2 bind strongly to the Pd (001) surface. The vast majority of the mercury released from coal combustion is elemental (Hg0) and its binding on PdAu (111) has been investigated. Calculations for Hg0 binding on PdAu (111) have shown that small additions of Au to Pd increases the binding energy by improving the surface reactivity of the alloy. |
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Mercury and Other Trace Elements in Fuel: Emissions and Control
1:25 PM-5:00 PM, Sunday, April 6, 2008 Morial Convention Center -- Rm. 240/241, Oral
Division of Fuel Chemistry |