Hydrogen dynamics in β-Mg(BH4)2 on the picosecond timescale

Literature Information

Publication Date 2016-04-26
DOI 10.1039/C6CP00995F
Impact Factor 3.676
Authors

Luca Silvi, Eva Röhm, Maximilian Fichtner, Winfried Petry, Wiebke Lohstroh


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Abstract

A quasielastic neutron scattering study on β-Mg(BH4)2 has been performed to investigate the hydrogen dynamics on the picosecond time-scale. Both vibrational and rotational motions of the [BH4]− tetrahedra contribute to the signal at low energy transfers. A comprehensive analysis of the elastic and quasielastic incoherent structure factors allowed the separation of different parts. Below 200 K, vibrations and rotations (around the C2 or C3 symmetry axis of the [BH4]− tetrahedra) are well separated. Above that temperature, a transition is observed in the vibrational part, and the spectral weight is shifted towards the quasielastic region. The dynamic transition is not accompanied by any structural phase change but we suggest that it is correlated with the anomalous thermal expansion that has been reported for β-Mg(BH4)2 [Filinchuk, et al., Chem. Mater., 2009, 21, 925].

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Contents list

Front/Back Matter

DOI: 10.1039/C7CP90024D

Contents list

Front/Back Matter

DOI: 10.1039/C7CP90036H

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Source Journal

Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
CiteScore: 5.5
Self-citation Rate: 10.3%
Articles per Year: 3036

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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