3 years ago

Effects of Adsorbates (CO, COH, and HCO) on the Arrangement of Pd Atoms in PdCu(111)

Effects of Adsorbates (CO, COH, and HCO) on the Arrangement of Pd Atoms in PdCu(111)
Joey D. Ocon, Allan Abraham B. Padama, Hideaki Kasai, Wilson Agerico Diño, Anna Patricia S. Cristobal
We investigated the arrangement of Pd atoms in PdCu(111) when CO, COH, and HCO are introduced as adsorbates, by performing density functional theory (DFT) based calculations. We modeled several Pd alloyed Cu(111) surfaces, i.e., PdCu(111), by substituting small numbers of Cu atoms with Pd atoms in the topmost and subsurface layers of Cu(111). The arrangement of Pd atoms in the presence of adsorbates is evaluated by comparing the energy profiles of adsorbate–PdCu configurations with aggregated and nonaggregated surface and subsurface Pd atoms. In clean PdCu(111) surfaces, the Pd atoms prefer the nonaggregated arrangement. In the presence of the adsorbed molecules, however, we found that the Pd atoms will favor the aggregated configuration. CO and HCO adsorption structures are determined by the coordination of Pd atoms in the topmost layer. Their adsorption energies do not depend on the number of Pd atoms in the topmost layer alone but are also influenced by subsurface Pd atoms. On the other hand, COH is always stable on the fcc hollow site but will prefer a higher number of Pd atoms in the topmost layer. We therefore conclude that the adsorption structure of the molecules influences the arrangement of Pd atoms in PdCu surfaces.

Publisher URL: http://dx.doi.org/10.1021/acs.jpcc.7b02794

DOI: 10.1021/acs.jpcc.7b02794

You might also like
Never Miss Important Research

Researcher is an app designed by academics, for academics. Create a personalised feed in two minutes.
Choose from over 15,000 academics journals covering ten research areas then let Researcher deliver you papers tailored to your interests each day.

  • Download from Google Play
  • Download from App Store
  • Download from AppInChina

Researcher displays publicly available abstracts and doesn’t host any full article content. If the content is open access, we will direct clicks from the abstracts to the publisher website and display the PDF copy on our platform. Clicks to view the full text will be directed to the publisher website, where only users with subscriptions or access through their institution are able to view the full article.