Adsorption of CO and O2 on AumCun clusters: First principles calculations

• DOI: 10.1016/j.tsf.2015.02.059
• Publication Date: 2015-02-28T15:49:50Z
• Authors: Y. Kadioglu; G. Gökoğlu; O. Üzengi Aktürk
• Keywords: 01 natural sciences; 7. Clean energy; 0104 chemical sciences

Abstract The adsorption of CO and O 2 molecules on Au n (n = 2–5), Cu n (n = 2–5), and Au m Cu n (m = 1, 2, 3; 1 ≤ n ≤ 6) clusters is investigated in the framework of density functional theory. The equilibrium atomic geometry and electronic structure of each cluster are determined. It is found that Au n (n = 2–5) clusters show strong reactivity toward CO, while they do not bind to molecular oxygen. High adsorption energy values can be obtained for odd number of Cu n clusters for both CO and O 2 adsorptions. Cu top site is energetically preferred for the adsorption of both CO and O 2 molecules in Au m Cu n clusters. The results of electronic density of states show an sp hybridization between Cu and O atoms in O 2 adsorbed Au m Cu n clusters. This interaction plays a major role in their binding. The highest occupied molecular orbital and the lowest unoccupied molecular orbital energy gap values and charge density differences are presented. There are charge transfers from s and d orbital electrons of Cu to p orbitals of C and of O atoms. It is observed that O 2 adsorption on some clusters can induce half metallicity which is an ideal property for possible applications in spintronics.