Search results for "Hydrogen spillover"
showing 3 items of 3 documents
Hydrogen Sorption Properties of Metal Hydride and Glass Phase
2009
This work is devoted to the development of a new composite material for hydrogen storage and to investigation of physical and chemical characteristics of material. The new composite material is formed by combination of AB5 type lanthanum nickel alloy with a glass based on silica. Thermogravimetric and XRD measurements prove that the new material absorbs more hydrogen than both constituents separately. That is explained by hydrogen sorption in the composite material due to the hydrogen spillover phenomena, where the hydrogen molecules dissociated on the surface of catalyst in atoms and spills over to the inert surface. That causes the increase of catalytic activity of an alloy and the presen…
Boron Nitride‐supported Sub‐nanometer Pd6 Clusters for Formic Acid Decomposition: A DFT Study
2017
A periodic, self-consistent planewave DFT study was carried out to explore the potential use of Pd6 clusters supported on a boron nitride sheet as a catalyst for the selective decomposi- tion of formic acid (HCOOH) to CO2 and H2. The competition between formate (HCOO) and carboxyl (COOH) paths on cata- lytic sites, with different proximities to the support, was stud- ied. Based on energetics alone, the reaction may mainly follow the HCOO route. Slightly lower activation energies were found at the lateral sites of the cluster as compared to top face sites. This is particularly true for the bidentate to monodentate HCOO conversion. Through comparison of results with similar studies on HCOOH d…
H2 Transformations on Graphene Supported Palladium Cluster: DFT-MD Simulations and NEB Calculations
2020
Molecular dynamics simulations based on density functional theory were employed to investigate the fate of a hydrogen molecule shot with different kinetic energy toward a hydrogenated palladium cluster anchored on the vacant site of a defective graphene sheet. Hits resulting in H2 adsorption occur until the cluster is fully saturated. The influence of H content over Pd with respect to atomic hydrogen spillover onto graphene was investigated. Calculated energy barriers of ca. 1.6 eV for H-spillover suggest that the investigated Pd/graphene system is a good candidate for hydrogen storage.