Interaction of CO molecules with (Cu , Ag and Au) deposited on regular and defective MgO and BaO(001) surfaces: Density functional calculations

Abstract

The adsorption properties and characteristics of CO on Cu, Ag and Au atoms deposited on various sites of the alkaline earth oxide MgO and BaO. The three members of morphological irregularities, terrace, edge, and oxygen terminated corner of MgO and BaO (001) surface have been studied by means of density functional calculations and embedded cluster model. The examined clusters were embedded in the simulated Coulomb fields that closely approximate the Madelung fields of the host surfaces. The  adsorption  properties  of  CO  have  been  analyzed  with reference  to  the  nature  of  the  oxide  support,  pairwise  and  non-pairwise  ..........Please read the full paper