Structure and librational dynamics in borohydrides

ORAL

Abstract

Borohydrides are candidates for reversible hydrogen storage. The attention accorded to this class of materials is supported by extensive hydrogenation/dehydrogenation thermodynamic measurements. However, the underlying chemical reaction mechanisms remain uncertain. We used neutron diffraction and inelastic neutron scattering, together with a computational approach, to examine the connection between structure and dynamics in several borohydrides and the possible role played by dynamics in the approach to the dehydrogenation transition state.

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Authors

  • Monika Hartl

    Los Alamos National Laboratory, LANSCE

  • Michael Wolverton

    University of Arkensas - Little Rock

  • Alice Acatrinei

    Los Alamos National Laboratory, LANSCE-LC, LANL, Los Alamos, NM 87545, USA, Los Alamos National Laboratory, LANSCE, Lujan Neutron Scattering Center

  • Abhijit Bhattacharyya

    University of Arkansas - Little Rock

  • Luke Daemen

    Los Alamos National Laboratory, LANSCE-LC, LANL, Los Alamos, NM 87545, USA, LANSCE, Los Alamos National Laboratory, LANSCE, Lujan Neutron Scattering Center