Publications by authors named "Eduardo Rangel"
Article Synopsis
- The study explored how H2 and O2 react on nitrogen-doped graphene with palladium or gold, using computational methods.
- It was discovered that palladium can adsorb two hydrogen molecules, which then react with two oxygen molecules to form hydrogen peroxide through two distinct mechanisms.
- In contrast, gold only adsorbs and dissociates one hydrogen molecule, which reacts with one oxygen molecule to create water, while showing a preference for oxygen adsorption over hydrogen.
It is known that graphene reacts with atomic hydrogen to form a hydrogenated sheet of graphene. In order to understand the nature of the interaction between hydrogen and lithium in hydrogenated samples, we have carried out first principle calculations. Density functional theory and molecular dynamics were used to study the interaction between an icosahedron Li(13) cluster, and a graphene layer doped with a hydrogen atom.
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