the one-third paradigm of pbe0 density functional, pbe0-1/3, has shown to be a successful method for various properties. in this paper, the applicability of pbe0-1/3 is put into broader perspective for transition metals chemistry. as a comparative study, the performance of pbe0 and pbe0-1/3 has been assessed for geometries and vibrational frequencies of some transition metal hydrides and transi...

In this review we describe recent advances in transition metal oxyhydride chemistry obtained by topochemical routes, such as low temperature reduction with metal hydrides, or high-pressure solid-state reactions. Besides the crystal chemistry, magnetic and transport properties of the bulk powder and epitaxial thin film samples, the remarkable lability of the hydride anion is particularly highlig...

Electrical generation from hydrogen, the element with higher energy density per unit mass, requires appropriated materials that can be used in its storage [1]. Palladium, with a high capacity to dissociate, absorb and desorb gaseous hydrogen, has been widely used for hydrogen storage [2], in separation membranes [3] and catalytic hydrogenation [4]. The present DFT calculations on clusters model...

Quantum chemical calculations predict the existence of new molecular species with general formula MH12, where M is a group 6 atom. The previous MHn species had n values up to 9. The new systems with n = 12 would be a new record for metal hydrides.

We report highly chemo- and regioselective reductive transpositions of methyl carbonates to furnish olefin products with complementary regioselectivity to that of established Pd-catalysis. These Rh- and Ir-catalysed transformations proceed under mild conditions and enable selective deoxygenation in the presence of functional groups that are susceptible to reduction by metal hydrides.

Complex hydrides, containing a minimum of 7.5 wt% hydrogen, are being investigated as hydrogen storage compounds for automotive use. As a new project, the work to date has largely involved refurbishment of equipment and acquisition of study materials. Initial experiments have confirmed that the instrumentation is functioning and that the data being obtained agree with that in the literature. In...