An augmented valence triple-zeta basis set, referred to as G3Large, is reported for the first-row transition metal elements Sc through Zn. The basis set is constructed in a manner similar to the G3Large basis set developed previously for other elements (H-Ar, K, Ca, Ga-Kr) and used as a key component in Gaussian-3 theory. It is based on a contraction of a set of 15s13p5d Gaussian primitives to ...

Since this discovery, a number of studies have looked at improving the catalytic effects and understanding the role of additives in H2 cycling. However, the mechanism by which NaAlH4 is activated in the presence of a small amount of a transition metal is still not well understood. One of the principle questions is “How do the Al atoms migrate the long distances required during the hydrogenation...

ABSTR,6CT. The development of topological rules for hydrido-metal cluster compounds, similar to those proposed by Lipscomb for boron hydrides, is shown to be a direct consequence of the multicentre bonding in bridged hydrido-metal bonds. Evidence for this localised view of the bonding has been obtained from U.V. photoelectron spectral studies of the hydridocarbonyl cluster compounds Re3(CO)12H3...

Quantum chemical calculations show that metal-hydride molecules are more compact when they are placed inside a fullerene cage than when they are isolated molecules. The metal-hydrogen bond distance in ZrH4 becomes 0.15 Å shorter when it is placed inside a C60 cage. Metal-polyhydride molecules with a large number of H atoms such as ScH15 and ZrH16, which are not bound as isolated molecules, are ...

In this review article, the fundamentals of electrochemical reactions involving metal hydrides are explained, followed by a report of recent progress in hydrogen storage alloys for electrochemical applications. The status of various alloy systems, including AB₅, AB₂, A₂B₇-type, Ti-Ni-based, Mg-Ni-based, BCC, and Zr-Ni-based metal hydride alloys, for their most important electrochemical applicat...