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利用电荷自洽离散变分Xα(SCC-DV-Xα)方法计算了吸热型金属合金化对钒基贮氢材料性能的影响。结果表明:在V63H64中加入吸热型金属Cr,Mn,Fe,Co,Ni后,随着原子序数的增加,V51M12H64中H的净电荷逐渐增加,V的净电荷逐渐减小;氢化物V51M12H64中V-H之间的离子性相互作用逐渐减弱,共价性相互作用逐渐增强。材料放氢的平衡压力与其费米能有很好的一致关系,加入吸热型金属后,氢化物V51M12H64中费米能增加,氢化物更不稳定,从而改善材料的吸放氢性能。
The effect of endothermic metal alloying on the properties of vanadium-based hydrogen storage materials was calculated by the self-consistent discrete variational Xα (SCC-DV-Xα) method. The results showed that the net charge of H in V51M12H64 increased gradually and the net charge of V decreased gradually with the increase of atomic number after addition of endothermic metal Cr, Mn, Fe, Co and Ni to V63H64. In V51M12H64 The ionic interaction between VH gradually diminishes, and the covalent interaction gradually increases. The balance pressure of the material to discharge hydrogen is in good agreement with its Fermi energy. After adding the endothermic metal, the Fermi can increase in the hydrides V51M12H64 and the hydride is more unstable, so as to improve the hydrogen absorption and desorption performance of the material.