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). ...

Laser-ablated late lanthanide metal atoms were condensed with pure hydrogen at 4 K, and new infrared absorptions are assigned to binary metal hydrides on the basis of deuterium substitution and density functional theory frequency calculations. The dominant absorptions in the 1330-1400 cm(-1) region are identified as LnH(3) complexes with very weak ligand bands near 3900 cm(-1). With ytterbium, ...

Carbon supported nanoparticles of early transition metal (Zr, Nb, Mo, Ta, W) carbides and hydrides were synthesized from chlorides potassium graphite without the need for extensive external heating.

Crystallographic analyses of x-ray and neutron diffraction data have provided a definitive structural representation of fHRh[P(O-i-C3H7)3J2j2 and IHRhIP(OCH3)31213. These polynuclear hydrides are generated from square planar H2RhIP(OR)3J2 units by edge (hydrogen atom) sharing and by vertex (hydrogen atom) sharing to form the dimeric and trimeric structures, respectively. The square-planar units...

Transition-metal hydrides generate α-alkoxy radicals by H• transfer to enol ethers. We have measured the rate constant for transfer from CpCr(CO)3H to n-butyl vinyl ether and have examined the chemistry of radicals generated by such transfers. Radicals from appropriate substrates undergo 5-exo cyclization, with higher diastereoselectivity than the analogous all-carbon radicals. From such radica...

A study of the full dehydrogenation of hydrazine borane (H2N-NH2·BH3) to give H2 and N2 as gaseous products catalysed by a variety of group 4 metallocene alkyne complexes of the type CpM(L)(η(2)-Me3SiC2SiMe3) (Cp' = substituted or unsubstituted η(5)-cyclopentadienyl; M = Ti, no L; M = Zr, L = pyridine) and group 4 metallocene hydrides is presented. Volumetric data show that the amount of hydrog...

Interest in hydrogen fuel is growing for automotive applications; however, safe, dense, solid-state hydrogen storage remains a formidable scientific challenge. Metal hydrides offer ample storage capacity and do not require cryogens or exceedingly high pressures for operation. However, hydrides have largely been abandoned because of oxidative instability and sluggish kinetics. We report a new, e...