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Periodic Trends in Adsorption Energies around the Single-Atom Alloy Active Site

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  • UserJulia Schumann
  • ClockWednesday 17 February 2021, 11:30-12:30
  • HouseZoom.

If you have a question about this talk, please contact Chuck Witt.

Single-Atom Alloys (SAAs) are a special class of alloy surface catalysts that offer well defined, isolated active sites in a more inert metal host. The dopant sites are generally assumed to have little or no influence on the properties of the host, and transport of chemical reactants and products to and from the dopant sites is generally assumed to be facile. Here, by performing density functional theory calculations and surface science experiments, we identify a new physical effect on SAA surfaces, whereby adsorption is destabilised on the host around the perimeter of the reactive dopants. In my talk I will present periodic trends within this class of surfaces, and demonstrate a zone of repulsion around the reactive sites for a range of adsorbates and combinations of host and dopant metals. Evidence of this computationally observed effect was obtained in surface science experiments.

This talk is part of the Electronic Structure Discussion Group series.

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