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Platinum group metals are used as highly active catalysts in a variety of heterogeneous chemical reactions. Individual PGM atoms are dispersed at the atomic limit, forming single atom alloys, according to this research, we use density functional theory to demonstrate this strategy, focusing on extremely dilute alloys of PGMs with poison resistant coinage metal hosts, so that individual PGM atoms are dispersed at the atomic limit for single atom alloys. To determine the stability of isolated surface dopant atoms in comparison to dimer and trimer configurations, we estimated segregation energies, which are indicative of the dopant atoms' stability in the bulk compared to the surface layer, as well as aggregation energies. For all SAAs considered here, carbon adsorption results in dopant atom segregation into the surface layer, according to alloy composition and CO coverage, while aggregation and island establishment may be promoted or inhibited based on alloy composition and CO coverage.
Source link: https://www.osti.gov/biblio/1502103
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