Plane-wave Pseuclopotential Density Functional Theory periodic Slab Calculations of NO Adsorption on Co(111) Surface

Abstract

Plane-wave pseudopotential Density Functional Theory (OFT) periodic slab calculations were performed using<br />the giteralized gradient approximation (GHA) to investigate the adsorption of nitric oxide(NO) on the (I II)<br />surface of Cu. Copper rface was stimulated using th P 'odic Slab Method consisting of Five atomic Layers.<br />Four different adsorption saes (Atop. Bridge, RCP Hollow, and FCC Hollow) were considered. Results<br />specified that the suitable site for NO adsorption in molecular foun is the Hollow FCC site, and molecular<br />adsorption is more stable than dissociative adsorpnon energetically.