Project ID: IDEAS PNCDI-2  1382/2008

Project summary

The project goal is to study the electronic mechanisms in intermetallics containing transition metals which lead to charge transfer between elements.  Starting from the electronic properties of bulk intermetallics (e.g. Au-TM) will be designed clusters with good catalytic behaviour for improving hydrogen absorption-desoprtion kinetics of hydrogen storage materials. There will be produced and investigated high surface area nanoporous materials (of silica and carbonaceous type) doped with such clusters. The doped high surface area nanoporous materials will be used as supports for multilayers of complex and metal hydrides prepared by impregnation from solvent solutions or mechanochemistry route. The phases compositions, morphology and the interactions between supports and hydrides will be investigated by XRD, BET, FTIR, XPS, Mossbauer spectroscopy and the hydrogen absorption/desorption kinetics and thermodynamics  using volumetric (Sievert) method.

Main objective:

Preparation and theoretical and experimental investigation of bulk Au containing intermetallics and clusters with similar compositions which will be used for doping nanoporous supports with high surface area. Multilayer hydrides will be impregnated in such doped nanoporous supports and investigated concerning structure, morphology, local electronic phenomena and hydrogen storage capability.

Scientific objectives:

O1: Investigation of electronic mechanisms and associated charge transfer phenomena in Au-TM intermetallics (TM=transitional metal) by first principles calculations

O2: Study of the stability of metal and complex hydride multilayers deposited on light supports with very large specific surface area by first principles calculations

O3: Synthesis of light nanoporous (silica and carbonaceous) supports doped with clusters of intermetallics

O4: Preparation of multilayer hydrides deposited (impregnated) in light nanoporous supports doped with clusters of intermetallics.

O5: Complex characterization (structural, compositional and local electronic phenomena) of multilayer hydrides deposited (impregnated) in light nanoporous supports.

O6 Investigation of kinetics and thermodynamics of hydrogen absorption/desorption correlated with local microstructural and electronic properties for multilayers of hydrides/nanoporous supports. Elucidation of the mechanisms of hydrides/light nanoporous support interaction

O7:  Dissemination of results by ISI publications