Electronic changes at the Pt(1 1 1) interface induced by the adsorption of OH species

MAURICIO ARCE; PAOLA QUAINO; ELIZABETH SANTOS

CATALYSIS TODAY

ELSEVIER SCIENCE BV

Lugar: Amsterdam; Año: 2013 vol. 202 p. 120 - 127

0920-5861

We perform a detailed analysis of the modifications in the electronic properties when an OH radicaladsorbs on Pt(1 1 1). On the basis of first principle calculations, we provide an overview of the interface atthe atomic level at low coverages (1/9 of a monolayer). The electronic factors that govern the adsorptionphenomenon are discussed. The interaction of the electronic states involved in the bond formation isinvestigated. In this context, we examine the charge redistribution and the projected density of statesonto the different participating atoms and orbitals. We establish a comprehensive picture which providesa valuable guideline to understand the complicated interplay of the electronic states in the formation ofbonds.