Surface and bulk reactions in borohydrides and amides
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A clear description of the paths of thermal decomposition of complex borohydrides represents a crucial step forward to their utilisation as a reservoir of hydrogen and hence as materials for solid state hydrogen storage. We present in this work a theoretic ...
The high hydrogen content in complex hydrides such as M[AIH 4]x and M[BH4]x (M = Li, Na, K, Mg, Ca) stimulated many research activities to utilize them as hydrogen storage materials. An understanding of the dynamical properties on the molecular level is im ...
Dehydrohalogenation of haloaromatics in ionic liquids derived from ethylmethylimidazolium or similar salts has been performed using Pd-C, Pd(OAc)2 and other catalysts using formate salts as a hydrogen source. In the ionic liquid [emim][BF4< ...
Magnesium (Mg) and magnesium nickel (Mg-23.5 wt%Ni) reinforced with multiwalled carbon nanotubes (CNTs) were processed by powder metallurgy and then charged with hydrogen by annealing at 620 K under a pressure of 0.4 MPa of hydrogen. Mechanical spectroscop ...
We characterize a novel orthorhombic phase (gamma) of NaAlH4, discovered using first-principles molecular dynamics, and discuss its relevance to the dehydrogenation mechanism. This phase is close in energy to the known low-temperature structure and becomes ...
The cationic organometallic aqua complexes formed by hydrolysis of [(C 6H6)RuCl2]2 in water, mainly [(C6H6)Ru(H2O)3]2+, intercalate into sodium hectorite by ion exchange, replacing the sodium cations between the anionic silicate layers. The yellow hectorit ...
The introduction of hydrogen in transport, particularly using fuel cell vehicles, faces a number of technical and non-technical hurdles. However, their relative importance is unclear, as are the levels of concern accorded them within the expert community c ...
We carried out an ab initio molecular dynamics simulation of liquid hydrogen. chloride (l-HCl) at a temperature of 313 K. Comparison with inelastic neutron scattering data shows that the simulation achieves an overall good description of the structural cor ...
Experimental studies and density functional theory (DFT) computations suggest that oxygen and proton reduction by decamethylferrocene (DMFc) in 1,2-dichloroethane involves protonated DMFc, DMFcH+, as an active intermediate species, producing hydrogen perox ...
We prepared a Mg-2 mass % multiwall carbon nanotubes composite employing a powder metallurgy technique. The kinetics of hydrogen absorption/desorption of the as-synthesized composite was much faster than that of reference samples of pure Mg. The pressure-c ...
