Theoretical study of Au clusters (n = 1-5) deposited on a rutile TiO (110) slab, concerning structure and stability.

The initial nucleation of gold clusters Au (n = 1-5) on TiO rutile (110) reduced surface is studied using density functional theory and a full-potential augmented-plane-wave method implemented in the WIEN2k code. The first two gold atoms remained tied to the surface with a bond length similar to those belonging to other well-known related materials, while the other gold atoms do not spread over the surface; they preferred to form a new layer. The occurrence of relativistic effects produced a preferential triangle geometry for Au and a combination of triangular units for Au and Au .

DFT study of CO adsorption on nitrogen/boron doped-graphene for sensor applications.

We have performed a Density Functional study of the CO adsorption in B-doped, N-doped and BN-co-doped graphene considering a coronene based model in order to estimate the applications of this systems as CO-sensor. Different monosubstituted, disubstituted and trisubstituted alternatives of combining these two heteroatoms in a substitutional chemical doping and the influence of the relative positions of the heteroatoms are analyzed. In this study, the stability selectivity for CO adsorption and the change in the electric properties for the presence of this molecule, have been evaluated through the calculation of binding energy, CO-adsorption's energy and the gap HOMO-LUMO change due to CO adsorption.

Brønsted sites on acid-treated montmorillonite: a theoretical study with probe molecules.

The effect of isomorphic substitution on Brønsted acid sites, generated during acid treatment of montmorillonite, was studied using the density functional theory (DFT) and the cluster model method. Cluster models describing acid montmorillonite were constructed and used as a matrix for the protonation of several test molecules under different types of isomorphic substitution. Our results concerning geometries, energies, and infrared vibrational frequencies indicate that isomorphic substitution of aluminum with magnesium in the octahedral sheet leads to stronger acid sites and more effective protonation of test molecules than those produced by substitution of silicon with aluminum in the tetrahedral sheet.