Hydrogen desorption properties of mechanically milled materials composed of nano-structural hydrogenated-graphite (CHx) and alkali(-earth) metal hydride (MH; M = Na, Mg and Ca) were investigated from the thermodynamic and structural points of view. The hydrogen desorption temperature for all the CHx and MH composites was obviously lower than that of the corresponding each hydride. In addition, ...

We have parametrized a reactive force field for NaH, ReaxFF(NaH), against a training set of ab initio derived data. To ascertain that ReaxFF(NaH) is properly parametrized, a comparison between ab initio heats of formation of small representative NaH clusters with ReaxFF(NaH) was done. The results and trend of ReaxFF(NaH) are found to be consistent with ab initio values. Further validation inclu...

Using ab initio calculations, the hydrogen desorption from Magnesium hydride (MgH2) was studied. We presented the calculated nuclear quadrupole coupling constants (NQCCs) of hydrogen atom in various systems of MgH2. The effect of interactions of some metal atoms as well as Boron atom with MgH2 host matrix; (MgH2+M) nanostructures (M=Al, Ti, V, Fe, Ni ...

Using ab initio calculations, the hydrogen desorption from Magnesium hydride (MgH2) was studied. We presented the calculated nuclear quadrupole coupling constants (NQCCs) of hydrogen atom in various systems of MgH2. The effect of interactions of some metal atoms as well as Boron atom with MgH2 host matrix; (MgH2+M) nanostructures (M=Al, Ti, V, Fe, Ni ...

Hydrogen storage in MWNT was enhanced ®ia the catalytic acti®ity of NiMgO. The magnitude of the hydrogen to metal ratio for the MWNTrNiMgO system, combined with temperature programmed adsorption and desorption studies, showed hydrogen spillo®er from the catalyst to the carbon surface. Metal doping combined with temperature acti®ation studies showed that both nickel and magnesium are acti®e in t...

Whereas great strides have been taken towards the characterization of metal-based nanomaterials for high-speed, high capacity, reversible hydrogen storage applications, most mesoscopic approaches to date have relied on molecular dynamics (MD) as their chief representational and computational paradigm. However, the absorption and desorption of hydrogen in nanomaterials is characterized by an ato...

We recently reported (Yang, J.; et al. Angew. Chem., Int. Ed. 2008, 47, 882) a novel hydrogen storage composite involving a 2:1:1 LiNH2:LiBH4:MgH2 ratio. On the basis of in-depth experimental and computational analysis, this composite was found to release hydrogen via a complex multistep reaction cascade, which seeded the products of a subsequent reversible hydrogen storage reaction. This so-ca...

59 IMR KINKEN Research Highlights 2012 IMR KINKEN Research Highlights 2012 A new framework of bidirectional collaborative research program has been started in 2010 for the study of nuclear fusion reactor materials. By utilizing the environment of the research center at each university, joint research is conducted interactively between the centers and the National Institute of Fusion Science (NI...

Past efforts to achieve selective bond scission by vibrational excitation have been thwarted by energy thermalization. Here we report resonant photodesorption of hydrogen from a Si(111) surface using tunable infrared radiation. The wavelength dependence of the desorption yield peaks at 0.26 electron volt: the energy of the Si-H vibrational stretch mode. The desorption yield is quadratic in the ...