Mechanism of trace element adsorption on a clean and S precoated Pd(1Â 1Â 1) surface: Insight from density functional theory calculations

- Trace elements were strongly adsorbed on the Pd(1 1 1) surface.
- Both the AsH3 and H2Se molecules were easily dissociated on the Pd surface.
- Trace elements favored direct binding to the surface Pd atoms of the S precoated Pd surface.
- The precoated S atoms enhanced the binding of trace elements at low S coverages.