Hydrogen Storage in Partially Exfoliated Magnesium Diboride Multilayers.

Metal boride nanostructures have shown significant promise for hydrogen storage applications. However, the synthesis of nanoscale metal boride particles is challenging because of their high surface energy, strong inter- and intraplanar bonding, and difficult-to-control surface termination. Here, it is demonstrated that mechanochemical exfoliation of magnesium diboride in zirconia produces 3-4 nm ultrathin MgB nanosheets (multilayers) in high yield.

Understanding Hydrogenation Chemistry at MgB Reactive Edges from Molecular Dynamics.

Solid-state hydrogen storage materials often operate via transient, multistep chemical reactions at complex interfaces that are difficult to capture. Here, we use direct molecular dynamics simulations at accelerated temperatures and hydrogen pressures to probe the hydrogenation chemistry of the candidate material MgB without assumption of reaction pathways. Focusing on highly reactive (101̅0) edge planes where initial hydrogen attack is likely to occur, we track mechanistic steps toward the formation of hydrogen-saturated BH units and key chemical intermediates, involving H dissociation, generation of functionalities and molecular complexes containing BH and BH motifs, and B-B bond breaking.

Efficient Hydrogen Production from Methanol Using a Single-Site Pt/CeO Catalyst.

Hydrogen is regarded as an attractive alternative energy carrier due to its high gravimetric energy density and only water production upon combustion. However, due to its low volumetric energy density, there are still some challenges in practical hydrogen storage and transportation. In the past decade, using chemical bonds of liquid organic molecules as hydrogen carriers to generate hydrogen in situ provided a feasible method to potentially solve this problem.

Elucidating the mechanism of MgB initial hydrogenation via a combined experimental-theoretical study.

Mg(BH) is a promising solid-state hydrogen storage material, releasing 14.9 wt% hydrogen upon conversion to MgB. Although several dehydrogenation pathways have been proposed, the hydrogenation process is less well understood.

Structure-dependent vibrational dynamics of Mg(BH) polymorphs probed with neutron vibrational spectroscopy and first-principles calculations.

The structure-dependent vibrational properties of different Mg(BH) polymorphs (α, β, γ, and δ phases) were investigated with a combination of neutron vibrational spectroscopy (NVS) measurements and density functional theory (DFT) calculations, with emphasis placed on the effects of the local structure and orientation of the BH anions. DFT simulations closely match the neutron vibrational spectra. The main bands in the low-energy region (20-80 meV) are associated with the BH librational modes.