Supported Metal Nanohydrides for Hydrogen Storage

Adsorption of hydrogen on graphdiyne (GDY) and boron-graphdiyne (BGDY) doped with palladium clusters has been investigated by performing density functional calculations. Pd6 fits well the large holes those porous layers, preserving its octahedral structure in GDY changing it to a capped trigonal bipyramid BGDY. Pd6GDY adsorbs up five H2 molecules sizable adsorption energies, two dissociated three nondissociated. The dissociation barrier cluster is 0.58 eV. Pd6BGDY can adsorb six molecules, nondissociated, 0.23 In both cases, barriers are substantially smaller than corresponding undoped Pd saturated be viewed as nanohydrides. Spilling adsorbed atoms toward BGDY substrates hindered activation barriers. We then propose using layers support platforms for metal amount stored dopant below target 6% weight, but replacing lighter similar or higher affinity would enhance storage.