La_2Ni_7和LaMgNi_7储氢合金电子结构的研究  

Investigation on the electronic structure of La_2Ni_7 and LaMgNi_7 hydrogen storage alloys

作　　者：林玉芳[1] 董小平[2] 赵海花[1] 郭佩佩[1] 郭世海[1] 赵栋梁[1] 

机构地区：[1]钢铁研究总院功能所,北京100081 [2]河北大学质量技术监督学院,河北保定071002

出　　处：《功能材料》2011年第2期366-368,共3页Journal of Functional Materials

基　　金：国家高技术研究发展计划(863计划)资助项目(2007AA03Z230;2009AA03Z230);国家自然科学基金资助项目(50701011);河北省自然科学基金资助项目(E2010000301)

摘　　要：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。Density functional theory calculation have been performed on the electronic structure of La2Ni7 and LaMgNi7 hydrogen storage alloys.We discussed the relationship between microstructure and characteristics of the alloys.The result show： the bonding of N-Mg in the system of LaMgNi7 is formed,and the system stability is higher than that of La2Ni7.The bonding of Ni-Ni in LaMgNi7 is weaker than that in La2Ni7 system,so the energy-barrier when H atom diffusing in the system is lowered,then the dynamics is improved and the hydrogenation plateau is reduced.

关 键 词：密度泛函理论 LaMgNi7 电子结构 

分 类 号：TG139[一般工业技术—材料科学与工程]