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中文摘要：
采用基于密度泛函理论的平面波赝势方法,分别计算纯净的以及掺杂Zr的NaAlH4和Na3AlH6的晶格结构常数、能量、电子局域函数和电子态密度.结果表明：NaAlH4和Na3AlH6分别是带隙为4.6和3.1eV的绝缘体;NaAlH4和Na3AlH6中Al—H键是共价键,Na—H键是离子键;Zr原子替代Na原子后,NaAlH4中Zr—H键比原Na—H键强,同时Al—H键变弱;Zr原子替代Al原子后,Zr—H键比原Al—H键弱,使H原子容易脱离.从结合能看,NaAlH4和Na3AlH6掺杂Zr后,结构比原来稳定,脱氢需要的能量降低.
英文摘要：
The cell parameters,electron localization function and density of states of pure and Zr-doped NaAlH4 and Na3AlH6 are investigated using plane-wave pseudo-potential method based on density functional theory. The results show that NaAlH4 and Na3AlH6 are insulators characterized by a band gap of 4. 6 and 3. 1 eV,respectively. The Al and H atoms form covalent bonds and the Na and H atoms form ionic bonds in NaAlH4 and Na3AlH6. When Zr replaces Na,the interaction between Zr and H is stronger than the primary Na—H bond,and the interaction between Al and H becomes weaker; when Zr replaces Al,the bond between Zr and H is weaker than the primary Al—H bond. Our calculations indicate that Zr-doped NaAlH4 and Na3AlH6 are more stable than that of the pure alanates,and the energy to remove H atom is significantly decreased.
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