Computer simulation of reversible electrochemical catalyst promoter dosing

MARIANA ISABEL ROJAS; MARCELO MARIO MARISCAL; EZEQUIEL PEDRO MARCOS LEIVA

ELECTROCHIMICA ACTA

PERGAMON-ELSEVIER SCIENCE LTD

Año: 2010 vol. 55 p. 8673 - 8679

0013-4686

Grand Canonical Monte Carlo simulations were used to study the growth of a Na layer onto aO–p(2×2)–Pt(1 1 1) surface. At the beginning of the deposition, the film presents a disordered structurewhich becomes progressively ordered as the coverage increases due to the repulsive lateral interactionsbetween the adsorbates. We found some ordered structures like p(16×16), p(14×14) and p(12×12)which appears at coverages l lower than Θ∼0.007, in all these overlayers the Na adatoms are adsorbedon fcc-hollow sites of the oxide surface.