Theoretical study of CO and Pb adsorption on the Ni(1 1 1) and Ni 3Al(1 1 1) surfaces

Abstract

Adsorption of CO molecules and Pb atoms on the Ni(1 1 1) and Ni 3Al(1 1 1) substrates is studied theoretically within an ab initio density-functional-theory approach. Stable adsorption sites and the corresponding adsorption energies are first determined for stoichiometric surfaces. The three-fold hollow sites (fcc for Pb and hcp for CO) are found most favourable on both substrates. Next, the effect of surface alloying by a substitution of selected topmost substrate atoms by Pb or Ni atoms on the adsorption characteristics is investigated. When the surface Al atoms of the Ni 3Al(1 1 1) substrate are replaced by Ni atoms, the Pb and CO adsorption energies approach those for a pure Ni(1 1 1) substrate. The Pb alloying has a more substantial effect. On the Ni 3Al(1 1 1) substrate, it reduces considerably adsorption energy of CO. On the Ni(1 1 1) substrate, CO binding strengthens slightly upon the formation of the Ni(1 1 1) p ( 2 × 2 ) -Pb surface alloy, whereas it weakens drastically when the Ni(1 1 1) ( 3 × 3 ) R 30 ° -Pb surface alloy is formed.