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.
出处
《功能材料》
EI
CAS
CSCD
北大核心
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)
