Communication Dans Un Congrès Année : 2024

Structural and computational analysis of Y0.88Ni3-xMnx compounds to understand the localization of Mn atoms

Résumé

Intermetallic compounds ABn (A=rare earth, Mg; B=early transition metal, 2≤n≤5) can store large amount of hydrogen. They have been investigated as negative electrode materials for Ni-MH batteries due to their outstanding electrochemical properties, including in new protic ionic liquid (PIL) electrolyte 1-3 . Within this family, AB3 compounds (n=3) are of primary importance due to their high capacity. In this work, we investigate the influence of the Mn substitution on hydrogenation and electrochemical properties of Y0.88Ni3-xMnx (0≤x≤1) compounds. Indeed, for the close A2B7 family (n=3.5), Mn substitution for Ni flattens the plateau pressure, and increases the electrochemical capacity 4 . Moreover, AB3 system structural study is interesting, as a sub-stoichiometry of Y is needed for obtaining single-phase AB3 compounds. To understand this, density functional theory calculations have been coupled to advanced structural characterization using synchrotron X-ray diffraction at SOLEIL/Cristal beamline and neutron diffraction at ILL/D1b beamline. Joint Rietveld refinement have been performed to determine the location of Mn atoms. The lattice parameter a keeps almost unchanged while c decreases with Mn content up to x=0.3. This anisotropic behavior is directly correlated to the site-occupation of Mn atoms.

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hal-04958759 , version 1 (20-02-2025)

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  • HAL Id : hal-04958759 , version 1

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J Monnier, J Zhang, G Fedlouk, J Chan, L Lei, et al.. Structural and computational analysis of Y0.88Ni3-xMnx compounds to understand the localization of Mn atoms. Association Française de Cristallographie, Jul 2024, Montpellier, France. ⟨hal-04958759⟩
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