Nanoscale Li and intermetallic Al-Mg metal hydride clusters are investigated as a possible hydrogen storage material using the high-level quantum Monte Carlo computational method. Lower level methods such as density functional theory are qualitatively, not quantitatively accurate for the calculation of the enthalpy of absorption of H(2). At sizes around 1 nm, it is predicted that Al/Mg alloyed ...

In this talk, I will discuss results from our group in the area of computational modeling using density functional theory for reversible hydrogen storage materials. The reversible hydrogen storage is an important area in the context of renewable energy and the reversibility places important challenge. We have studied doped magnesium hydrides as well as decorated metal organic frameworks (MOF). ...

Storage of hydrogen is one of the key challenges in developing hydrogen economy. Magnesium hydride (MgH2) is an attractive candidate for solid-state hydrogen storage for on-board applications. In this study, 10 wt.% ZrB2 was co-milled with magnesium hydride at different milling times to produce nanocrystalline composite powder. The effect of milling time and additive on the hydrogen desorption...

The surface microstructure of an activated Si-containing AB2 metal hydride (MH) alloy was investigated by transmission electron microscopy (TEM) and X-ray energy dispersive spectroscopy (EDS). Regions of the main AB2 and the secondary TiNi (B2 structure) phases directly underneath the surface Zr oxide/hydroxide layers are considered electrochemically inactive. The surface of AB2 is covered, on ...

In this paper, the performances of various lithium-ion chemistries for use in plug-in hybrid electric vehicles have been investigated and compared to several other rechargeable energy storage systems technologies such as lead-acid, nickel-metal hydride and electrical-double layer capacitors. The analysis has shown the beneficial properties of lithium-ion in the terms of energy density, power de...

Heterometal doping of metal nanoclusters is a powerful method for tuning their physicochemical properties. Thus far, the dopants incorporated into are limited to group 10–12 metals with closed d-shells. In Research Article (e202302591), Eunji Sim, Dongil Lee, and co-workers show that open d-shell 8 9 can be silver nanocluster by forming metal-hydride superatoms.

Transition metal-catalysed homogeneous hydrogenation of CO2 to formate or formic acid has emerged as an appealing strategy for the reduction into value-added chemicals. Since state-of-the-art catalysts in this realm are primarily based on expensive precious metals and require demanding reaction conditions, design development economically viable non-noble metal great demand. Herein, we exploit t...

Heterometal doping of metal nanoclusters is a powerful method for tuning their physicochemical properties. Thus far, the dopants incorporated into are limited to group 10–12 metals with closed d-shells. In Research Article (e202302591), Eunji Sim, Dongil Lee, and co-workers show that open d-shell 8 9 can be silver nanocluster by forming metal-hydride superatoms.

In the present article we consider a novel approach to analyze processes and kinetics of transformation magnesium hydride. Here consists take into account contributions mechanics factors such as work external forces, energy elastic deformation required form unit volume nucleate new phase. Request for stable state either mechanical system or thermodynamic conditions governing phase transformatio...