The hydrogen spill-over mechanism was studied by applying Density Functional Theory. We used small palladium clusters to act as the catalyst supported on the substrate (comprised of pyridinic and pyrrolic nitrogen doped graphene), in order to study hydrogen dissociation, migration and diffusion. Charge transfer and strong binding between the catalyst and the substrate lead to dissociated states of H and prevent clusters from detaching and coalescing. In dissociated cases of H on Pd clusters, energy barriers below 0.6 eV were found. Likewise, concerning hydrogen migration from the catalyst to the substrate, energy barrier values of 0.8 eV (pyridinic defect) and 0.5 eV (pyrrolic defect) were apparent in the case of the Pd cluster at full hydrogen saturation. This indicates that hydrogen dissociation and migration may occur spontaneously at room temperature. This result shows that the interaction between the defects and the small metal clusters may explain the role that defects play in hydrogen migration from the catalyst to the substrate. Subsequently, it was found that thermal desorption does not limit chemisorbed hydrogen diffusion on the substrate. This work may thus help to determine experimental strategies with the capacity to enhance hydrogen storage.
In the pulsed laser deposition of thin films, plasma parameters such as energy and density of ions play an important role in the properties of materials. In the present work, cadmium telluride thin films were obtained by laser ablation of a stoichiometric CdTe target in vacuum, using two different values for: substrate temperature (RT and 200 °C) and plasma energy (120 and 200 eV). Structural characterization revealed that the crystalline phase can be changed by controlling both plasma energy and substrate temperature; which affects the corresponding band gap energy. All the thin films showed smooth surfaces and a Te rich composition.
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