The effects of substitutional doping on Cu vacancy formation in CuO(111): a density functional theory study.

Using density functional theory (DFT) calculations, we examined the effects of substitutional doping on the formation of Cu vacancies in CuO(111). Upon replacing coordinatively unsaturated O with other elements (N, F, P, S, and Cl) and calculating the formation energies, we found that compared to the undoped surface, Cu vacancy formation is most favorable in the F-doped surface and least favorable in the N-doped CuO(111) surface. In addition, we found that in most cases, vacancy formation of the coordinatively saturated Cu has higher vacancy formation energy than coordinatively unsaturated Cu atoms.

Cluster size effects on the adsorption of CO, O, and COand the dissociation of COon two-dimensional Cu(1, 3, and 7) clusters supported on Cu(111) surface: a density functional theory study.

In this study, we performed density functional theory based calculations to determine the effect of the size of Cu(= 1 (adatom), 3 (trimer), 7 (heptamer)) clusters supported on Cu(111) toward the adsorption of CO, O, and CO, and the dissociation of CO. CO adsorbs with comparable adsorption energies on the different cluster systems, which are influenced by the reactivity of the Cu atoms in the cluster and the interaction of CO with the Cu atoms in the terrace. The O atom, on the other hand, will always favor to adsorb on hollow sites and is more stable on the hollow sites of smaller clusters.