We report a study on the desorption properties, crystallography and chemical state of MgH2 and 1 mol% Nb2O5 ball-milled composites. Desorption temperatures of the composites decreased with increase of ball-milling time. Size of MgH2 crystallites decreased during ball-milling. Reduction of Nb2O5 after ball-milling was confirmed by tracing the chemical state of Nb and was further supported by TEM...

The effect of an electron beam induced dehydrogenation of MgH2 in the transmission electron microscope (TEM) is largely underestimated by Nogita et al., and led the authors to a misinterpretation of their TEM observations. Firstly, the selected area diffraction (SAD) pattern is falsely interpreted. A re-evaluation of the SAD pattern reveals that no MgH2 is present in the sample, but that it rat...

In this study, the composite material with composition of MgH2-5 wt% SiC has been prepared by co-milling of MgH2 with SiC powder. The effect of milling time and additive on MgH2 structure, i.e. crystallite size, lattice strain, particle size and specific surface area, and also hydrogen desorption properties of obtained composite was evaluated by thermal analyzer method and compared with pure un...

A three-dimensional potential energy surface for the ground electronic state of MgH2 has been constructed from 9030 symmetry-unique ab initio points calculated using the icMRCI+Q method with aug-cc-pVnZ basis sets for n=3, 4, and 5, with core-electron correlation calculated at the MR-ACPF level of theory using cc-pCVnZ basis sets, with both calculations being extrapolated to the complete basis ...

In this paper, using a standard quantum chemistry approach based on pseudopotentials for atomic core representation, Gaussian basis sets, and effective core polarization potentials, we investigate the electronic properties of the MgH ion. We first determine potential energy curves for several states using different basis sets and discuss their predicted accuracy by comparing our values of the w...

Using first-principles calculations, we study the effect of transition-metal additives (Ti, Fe, Co, and Ni) on the rate of hydrogen desorption in MgH2. The presence of large concentrations of transition-metal impurities causes the Fermi level to shift according to the position of the transition-metal acceptor/donor levels in the band gap. This shift can lower the formation energy of native defe...

Abstract Metal hydrides are regarded as one of the most attractive options for thermal energy storage (TES) materials concentrated solar applications. Improved performance such systems is vitally determined by effectiveness heat exchange between metal hydride and transfer fluid (HTF). This paper presents a numerical study supported experimental validation on magnesium reactor fitted with helica...