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F-KJEM-Naturvitenskap, kjemi

Theoretical investigation of hydrogen in intermetallics

Tildelt: kr 1,6 mill.

Hydrides are believed to be key materials in the future generation of environmental friendly energy storage systems. Many intermetallic compounds absorb hydrogen by filling interstitial sites in their metal atom network. The resulting hydrogen concentrati ons per unit volume are often higher than that of liquid hydrogen, which makes intermetallics attractive as hydrogen storeage materials. We have for two decades interacted very closely with research activities at the Institute for energy technology, making use of the neutron diffraction facilities at the JEEP-II reactor, and have made joint achievements in synthesis and solving crystal str uctures of novel intermetallic hydrides. Theoretical studies on these hydrides are now pertinent and will improve the basic understanding on structural stability, site occupancy of hydrogen, nature of chemical bonding for hydrogen, physical properties, et c. From combined theoretical and experimental studies we will improve our capability in deriving improved materials for various hydrogen storage applications. On hydrogenation intermetallic compounds often change their physical properties dramatically. As described in the proposal, hydrogenation affects the eletrical, mechanical, magnetic, optical, superconducting properties of intermetallics. The theoretical studies on physical properties of hydrides and the corresponding pure intermetallics will be mo st valuable in efforts towards tailoring of novel materials. From total energy minimization and force minimization, the crystal structure (atomic coordinates) can be optimized and such calculated structural parameters will be compared with experimental re sults obtained by neutron diffraction. The project aims also towards theoretical calculation of cell potentials for metal hydrides in battery applications.


F-KJEM-Naturvitenskap, kjemi

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