Coordination complexes of magnesium borohydride show promising properties as solid electrolytes for magnesium ion batteries and warrant a thorough microscopic description of factors governing their mobility properties. Here, the dynamics of Mg(BH 4) 2diglyme 0.5 on the atomic level are investigated by means of quasielastic neutron scattering (QENS) supported by DFT calculations, IR and NMR spectroscopy. Employing deuterium labeling we can unambiguously separate all the hydrogen containing electrolyte components, which facilitate Mg 2+ transport, and provide a detailed analytical description of their motions on the picosecond time scale. The planar diglyme chain coordinating the central Mg atom appears to be flexible, while two dynamically different groups of [BH 4 ] − anions undergo reorientations. The latter has important implications for the thermal stability and conductivity of Mg(BH 4) 2-diglyme 0.5 and demonstrates that the presence of excess Mg(BH 4) 2 units in partially chelated Mg complexes may improve the overall performance of related solid-state electrolytes.

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Theoretical investigation of closo-boranes shows that dispersive interactions are important for such compounds. New structures of MgB12H12 are proposed.

Transition metal dichalcogenides are rising candidates for the replacement of Pt catalysts in water splitting. In this theoretical study we focus on the hydrogen evolution reaction part of this process and on how hydrogen (H) interacts with MoS2 nanostructures, free‐standing or positioned on a graphene substrate. Density functional theory calculations confirm the stability of such nanostructures and our results for H on several configurations, from 2D infinite monolayers to quasi‐1D MoS2 ribbons and quasi‐0D MoS2 flakes, are presented. We calculate the adsorption energy of H atoms on various sites of the MoS2 nanostructures, notably at Mo and S active edges. Comparing free‐standing and MoS2/graphene hybrid systems we find that the effect of the support on the adsorption of H on MoS2 nanostructures is quite significant when the substrate induces strain. (© 2016 WILEY‐VCH Verlag GmbH &Co. KGaA, Weinheim)

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