Supported Metal Nanohydrides for Hydrogen Storage

Abstract

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

Separation of CO2/CH4 gas mixtures using nanoporous graphdiyne and boron-graphdiyne membranes: influence of the pore size

“…The holes in the structure can also anchor metal clusters and the metal-functionalized GDY has been proposed as a promising material in catalysis and hydrogen storage. 48,49 Boron graphdiyne, which has been synthesized by a bottomup strategy, 19 is a two-dimensional layer material that contains boron and carbon atoms in its structure. The structure of BGDY, shown in Fig.…”

Reversible Hydrogen Storage in a Superalkali NLi4-Decorated Biphenylene Monolayer: Insights from a First-Principles Study

“…Chen et al have presented that Ca-decorated borophene shows high-capacity hydrogen storage with a capacity of 9.5 wt % . Various other studies, including Li-, Na-, K-, and Ca-decorated B-doped graphdiyne, Sc-, Ti-, Ni-, and V-decorated 2D g-C 3 N 4 monolayers, Y-doped covalent triazine frameworks, Zr-decorated pentagraphene, Sc-decorated holey graphyne, and Pd cluster-doped graphdiyne and boron-graphdiyne, have been reported with high hydrogen weight percentage.…”

Properties of Ti-Based Hydrogen Storage Alloy

“…hydrides [11] [12] [13], porous materials [14] [15] [16], etc. At present, only hydrogen storage alloys [17] have been applied in practice on a large scale.…”