Published: On

Hydrogen site energetics in LaNi₅H_n and LaCo₅H_n: Toward predicting hydrides

J. F Herbst, Louis Hector Jr
Applied Physics Letters 85(16), 3465 (2004)

We have investigated the energetics of hydrogen site occupation in LaNi₅H_n (hexagonal P63mc structure) and LaCo₅H_n (orthorhombic Cmmm structure) via calculation of the site-dependent enthalpies of hydride formation ΔH. For each structure ΔH was determined for a broad variety of hydrogen configurations. In LaNi₅H_n (LaCo₅H_n) we find that the minimum ΔH occurs for hydrogen filling of the 2b6c16c2 (4e4h) sites, precisely those identified by neutron diffraction. Hydrogen-richer hydrides are predicted for both structures, in qualitative agreement with experiments performed at higher pressures.

Full Text and Download

You can download (most) of the presentations and publications.

Please log in as a customer or contact our sales team.