A quasielastic and inelastic neutron scattering study of the alkaline and alkaline-earth borohydrides LiBH4 and Mg(BH4)2 and the mixture LiBH4 + Mg(BH4)2

Literature Information

Publication Date 2018-12-04
DOI 10.1039/C8CP04316G
Impact Factor 3.676
Authors

Luca Silvi, Eva Röhm, Winfried Petry, Wiebke Lohstroh


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Abstract

Quasielastic neutron scattering was used to investigate the low energy transfer dynamics of the complex borohydrides Mg(BH4)2 in the α- and β-modifications, LiBH4 in the low and high temperature crystal structure, and an 1 : 1 molar mixture of LiBH4 + α-Mg(BH4)2. All investigated compounds show a rich dynamic behaviour below an energy range of ΔE = 10 meV with the superposition of rotational dynamics of the constituent [BH4]− anions and low lying lattice modes. For Mg(BH4)2, the rotational diffusion of the [BH4] units was found to be much more activated in the metastable β-polymorph compared to the α-phase, and the low lying lattice modes are even softer in the former crystal structure. In Mg(BH4)2, the structural phase transition is mainly governed by the lattice dynamics, while alkaline LiBH4 exhibits a transition of the [BH4] rotations around the phase transition temperature. Ball milled LiBH4 + α-Mg(BH4)2 remains a physical mixture of the parent compounds and each component retains its characteristic dynamic signature up to the melting temperature.

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Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
CiteScore: 5.5
Self-citation Rate: 10.3%
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Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.

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