元素替代对LiNH_2储氢材料释氢能力影响的第一性原理研究
First-principles study on the influence of component element substitution on the dehydrogenation ability of LiNH_2 hydrogen storage materials
查看参考文献19篇
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文摘
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采用第一性原理曙势平面波方法,研究了元素替代对LiNH_2释氢能力影响及作用机理.计算给出了结合能、电子态密度、电荷布居,分析了结构的稳定性和原子间的成键情况.结果表明:金属Ca,Na,Al替代LiNH_2部分li时,可以使N-H键有所减弱.Mg,Al同时替代Li时,效果最好.在Li(Mg)NH_2中,非金属元素B,C,P替代N时,C的效果最好.预测Mg,Al,C共同替代时,会得到的一种较低释氢温度的储氢材料. |
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其他语种文摘
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The influence mechanism of element substitution on the dehydrogenation ability of LiNH_2 was investigated by plane wave pseudo-potential method based on density functional theory. The binding energy, density of states (DOS) and overlap population were obtained by structure calculation, the stability of LiNH_2 structure and the binding nature between atoms were analyzed. Results showed that the bond strength between N and H is reduced when the Li atoms of LiNH_2 are partially replaced by the Ca, Na, or Al atoms. The best effect is get by AI, Mg co-doping. The N atoms of Li(Mg)NH_2 are partially replaced by the B, C, or P atoms, the effect of C is best. It is predicted that a hydrogen storage material with lower desorption temperature can be obtained by Mg, Al, C substitution to Li, N of LiNH2. |
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来源
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物理学报
,2009,58(11):8077-8082 【核心库】
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DOI
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10.7498/aps.58.8077
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关键词
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LiNH_2储氢材料
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密度泛函理论
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元素替代行为
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释氢能力
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地址
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1.
沈阳师范大学,物理科学与技术学院, 辽宁, 沈阳, 110034
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中国科学院金属研究所, 金属腐蚀与防护国家重点实验室, 辽宁, 沈阳, 110016
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语种
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中文 |
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文献类型
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研究性论文 |
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ISSN
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1000-3290 |
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学科
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物理学 |
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基金
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国家863计划
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辽宁省教育厅科学研究计划项目
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文献收藏号
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CSCD:3748609
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