采用密度泛函理论研究了La2Ni7和LaMg-Ni7储氢合金的电子结构,探讨了微观结构和合金宏观性能之间的关联性.结果表明,含Mg元素的LaMgNi7体系形成成键作用的Ni-Mg键,体系稳定性高于纯La2Ni7体系.同时LaMgNi7体系中的Ni-Ni键强度弱于La2Ni7体系中的相应键,降低了H进入体系的能量壁垒,改善了合金的动力学性能,降低了合金的吸氢平台压力.
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