CO ON PD(110) - DETERMINATION OF THE OPTIMAL ADSORPTION SITE

We present ab initio pseudo-potential plane-wave total-energy calculat ions for the geometric and electronic structure of the GO-covered Pd(1 10) surface. Our calculations were performed within the local-density approximation (LDA) of density functional theory (DFT). There has been some controversy as to whether CO prefers to adsorb at a bridge or on -top site when exposed to Pd(110). Total energy calculations for a CO monolayer adsorbed at the on-top and bridge adsorption sites revealed the bridge site adsorption to be favored by 0.59 eV per CO molecule. T he preferential adsorption of CO to the bridge site was further corrob orated by our band-structure calculations, with only the bridge site r esults being in good agreement with recent inverse photoemission exper iments.