A first-principles study of Hg adsorption on Pd(1 1 1) and Pd/γ-Al2O3(1 1 0) surfaces

- The defects of Pd(1 1 1) surface can enhance the adsorption of Hg.
- The adsorption energies of the stepwise adsorbed Hg atoms decreases as the Hg coverage increases.
- Pd is the main active composition for improving Hg adsorption property of Pd/γ-Al2O3 sorbents.
- The Hg adsorption on Pd/γ-Al2O3 weakens the binding of Pd to the γ-Al2O3 surface.