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Study of B-H agostic interactions andc onsequence sfor hydrogen storage

Abstract : With the increasing demand of clean energy carriers, ammonia borane and its related amine-borane compounds have emerged as attractive candidates for hydrogen storage materials due to their relatively high weight percentage of available hydrogen (19.6% for ammonia borane) as well as the potential reversibility for the hydrogen release reactions. Actual applications would benefit from controlled reactions occurring close to room-temperature. In this context, catalytic dehydrogenation/dehydrocoupling of amine-borane appears as a promising solution. In this thesis the Group IV metallocene (Cp2M, M = Ti, Zr and Hf) are mainly discussed. The dehydrocoupling of HMe2N·BH3 catalyzed by titanocene was investigated both experimentally and theoretically but no agreement were reached. In this work, systematic characterization of M···H-B 3-center 2-electron interactions involved in reaction intermediates were carried out with QTAIM and ELF topological approaches. Afterwards, detailed mechanisms were further studied. Computational results have demonstrated that the dispersion corrected DFT (DFT-D) method was indispensable for a correct enegetic prediction for reaction pathways. The identification of a van der Waals complexe also plays a central role for a reaction mechanism with good agreement with experimental observations.
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Submitted on : Thursday, January 23, 2020 - 1:25:07 PM
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  • HAL Id : tel-02452253, version 1


Jingwen Zhu. Study of B-H agostic interactions andc onsequence sfor hydrogen storage. Theoretical and/or physical chemistry. Sorbonne Université, 2018. English. ⟨NNT : 2018SORUS182⟩. ⟨tel-02452253⟩



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