The morphology evolution of -hydride precipitation and growth in a zirconium bi-crystal was simulated using a phase field kinetic model. The effects of grain boundary and uniformly applied load were studied. The temporal evolution of the spatially dependent field variables is determined by numerically solving the time-dependent Ginzburg–Landau equations for the structural variables and the Cahn...

The secondary kinetic isotope effects for the hydride transfer reactions from aliphatic alcohols to two carbocations (NAD(+) models) in acetonitrile were determined. The results suggest that the hydride transfer takes place by tunneling and that the rehybridizations of both donor and acceptor carbons lag behind the H-tunneling. This is quite contrary to the observations in alcohol dehydrogenase...

A chemoselective hydrosilylation method for aldehydes is developed using a ruthenium catalyst [(Ru(p-cymene)Cl2)2] and triethylsilane; a mono hydride bridged dinuclear complex [{(η(6)-p-cymene)RuCl}2(μ-H-μ-Cl)] and a Ru(iv) mononuclear dihydride complex [(η(6)-p-cymene)Ru(H)2(SiEt3)2] are identified as potential intermediates in the reaction and the proposed catalytic cycle involves a 1,3-hydri...

The enantioselective hydrogenation of 2-benzylquinolines and 2-functionalized and 2,3-disubstituted quinolines was developed by using the [Ir(COD)Cl](2)/bisphosphine/I(2) system with up to 96% ee. Moreover, mechanistic studies revealed the hydrogenation mechanism of quinoline involves a 1,4-hydride addition, isomerization, and 1,2-hydride addition, and the catalytic active species may be a Ir(I...

The present invention provides a cost-effective method of producing pure hydrogen gas from hydride-based solid materials. The hydride-based solid material is mechanically processed in the presence of a catalyst to obtain pure gaseous hydrogen. Unlike previous methods, hydrogen may be obtained from the solid material without heating, and without the addition of a solvent during processing. The d...

A reactive force field, REAXFF, for aluminum hydride has been developed based on density functional theory (DFT) derived data. REAXFF(AlH(3)) is used to study the dynamics governing hydrogen desorption in AlH(3). During the abstraction process of surface molecular hydrogen charge transfer is found to be well described by REAXFF(AlH(3)). Results on heat of desorption versus cluster size show tha...

This paper presents a comparison of the bulk structure, cleavage energies, and local densities of states of solid NaAlH4 calculated using several different density functional theory methodologies. Good agreement is obtained for the bulk crystal structure. Larger differences become apparent for the calculated surface energies and local densities of states. The (001) NaAlH4 surface is clearly ide...

NMR studies of the aluminum hydride phases and their stabilities Son-Jong Hwang a,∗, R.C. Bowman Jr. b, Jason Graetz c, J.J. Reilly c, W. Langley d, C.M. Jensen d a The Division of Chemistry and Chemical Engineering, California Institute of Technology, Pasadena, CA 91125, USA b Jet Propulsion Laboratory, California Institute of Technology, Pasadena, CA 91109, USA c Brookhaven National Laborator...

Hydrogen storage properties of Ti-doped nanosized (~20 nm) NaAlH(4) supported on carbon nanofibers were affected by the stage at which Ti was introduced. When Ti was deposited first followed by NaAlH(4), sorption properties were superior to the case where NaAlH(4) was deposited first followed by NaAlH(4). This was the result of both a smaller NaAlH(4) particle size and the more extensive cataly...

BACKGROUND Isoflavonoids are of interest owing to their appearance in metabolic pathways of isoflavones, and their estrogenic and other physiological properties, making them promising lead compounds for drug design. RESULTS The reduction of isoflavones by various hydride reagents occurs by a 1,4-pathway in contrast to ordinary beta-alkoxy-alpha,beta-unsaturated ketones. Isoflavan-4-ones, cis-...