Density functional theory was used to investigate the chemical reactivity of oxygen vacancies on the MgO surface towards CO2, NO2 and metal atoms. The oxygen vacancies induce changes in the electronic structure of the MgO ...

The surface reactivity of three oxides widely used as heterogeneous catalysts, CeO2 (ceria), Ga2O3 (gallia), and ZnO, with CO, CO2, and H2 was investigated. The most stable perfect (dehydroxylated) oxide surfaces, surfaces ...

Inducing the adsorption of oxygen on gold surfaces transforms the inert metal into a surprisingly reactive material, which acts as a highly selective, low-temperature catalyst. The strong interaction of atomic oxygen with ...

The dissociative adsorption of molecular hydrogen on PdxRu1−x/Ru(0001) (0 ≤ x ≤ 1) has been investigated by means of He atom scattering, Density Functional Theory and quasi-classical trajectory calculations. Regardless of ...

Tunable hardness materials have shown fascinating properties, which place them as potential materials for use in different technological fields. This work deals with the bulk and confined synthesis of copolymers based on ...

We investigated the influence of intermolecular interactions and subsurface oxidation on the structure, surface bonding, and reactivity of compact monolayers of small organic and inorganic molecules bound to the Si(111) ...

Simple surface modification of nano-hydroxyapatite, through acid-basic reactions, allows expanding the properties of this material. Introduction of organic groups such as hydrophobic alkyl chains, carboxylic acid, and amide ...

Simple surface modification of nano-hydroxyapatite, through acid-basic reactions, allows expanding the properties of this material. Introduction of organic groups such as hydrophobic alkyl chains, carboxylic acid, and amide ...