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采用第一原理赝势平面波方法,构建了一个NbH0.6/MgH2相界模型,研究了Nb合金化对MgH2解氢能力与电子结构的影响.结果显示:NbH0.6/MgH2相界的结构稳定性比MgH2相差,表明Nb合金化利于提高MgH2相的解氢能力;Nb对MgH2相解氢能力增强的主要原因在于Nb-H间电子相互作用比Mg-H间强,有利于促进NbH0.6相形核,并且α-Mg在MgH2-Nb体系的NbH0.6/MgH2相界中形核比在MgH2相中容易.
A NbH0.6 / MgH2 phase boundary model was constructed by the first principle pseudopotential plane wave method, and the effect of Nb alloying on the hydrogen dissociation capacity and electronic structure of MgH2 was studied. The results show that the structure of NbH0.6 / MgH2 phase boundary is stable The difference between the properties of MgH2 phase and MgH2 phase shows that the alloying of Nb improves the hydrogen desorption ability of MgH2 phase. The main reason for the increase of hydrogen desorption capacity of Mg phase is that the electron interaction between Nb and H is stronger than that between Mg and H, And α-Mg nucleates in the NbH0.6 / MgH2 phase boundary of the MgH2-Nb system more easily than in the MgH2 phase.