科研之友
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摘要
The vast majority of the mercury released from coal combustion is elemental mercury. Noble metals such as Pd, Au, Ag, and Cu have been proposed to capture elemental mercury. Density functional theory calculations are carried out to investigate mercury interactions with Pd binary alloys and overlays in addition to pure Pd, Au, Ag, and Cu surfaces using a projected augmented wave method with the Perdew-Wang generalized 0 gradient approximation. It has been determined that Pd has the highest mercury binding energy in comparison to other noble metals. In addition, Pd is found to be the primary surface atom responsible for improving the interaction of mercury with the surface atoms in both Pd binary alloys and overlays. Deposition of Pd overlays on Au and Ag enhance the reactivity of the surface by shifting the d-states of surface atoms up in energy. Strong mercury binding causes a significant overlap between the s- and p-states of Pd and the d-state of Mercury.
- 出版日期2009-5-7
