Quantum Monte Carlo methods are used to investigate the binding of a positron to the alkali-metal hydrides, XH (X = Na and K). We obtain positron affinities for the NaH and KH molecules of 1.422(10) eV and 2.051(39) eV, respectively. These are considerably larger than the previous results of 1.035 eV and 1.273 eV obtained from multireference single- and double-excitation configuration interacti...

As a substitute for graphite, the negative electrode material commonly used in Li-ion batteries, hydrides have the theoretical potential to overcome performance limits of the current state-of-the-art Li-ion cells. Hydrides can operate through a conversion process proved for some interstitial hydrides like MgH2: MxAy + n Li = x M + y LimA, where m = n/y. Even if far from optimization, outstandin...

A safe and efficient method for storing hydrogen is solid state storage through a chemical reaction in metal hydrides. A good amount of research has been conducted on hydrogenation properties of metal hydrides and possible methods to improve them. Background research shows that heat transfer is one of the reaction rate controlling parameters in a metal hydride hydrogen storage system. Consideri...

The safe and efficient storage of hydrogen is still one of the remaining challenges towards fuel cell powered cars. Metal hydrides are a promising class of materials as they allow the storage of large amounts of hydrogen in a small volume at room temperature and low pressures. However, usually the kinetics of hydrogen release and uptake and the thermodynamic properties do not satisfy the requir...

Hydrides of period 2 and 3 elements are promising candidates for hydrogen storage, but typically have heats of reaction that are too high to be of use for fuel cell vehicles. Recent experimental work has focused on destabilizing metal hydrides through mixing metal hydrides with other compounds. A very large number of possible destabilized metal hydride reaction schemes exist, but the thermodyna...

In the past few years we have developed an array of composite reducing systems based on combinations of tin or silicon hydrides with various transition-metal homogeneous catalysts such as palladium(O), ruthenium(I1) and molybdenum(0) complexes. These represent a useful family of reducing media that effect highly selective reductions of various organic functional groups, such as allylic heterosu...