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采用密度泛函理论(DFT)的第一性原理的平面波超软赝势方法,研究了C,Si,Ge,Sn,Pb合金化对VH2的电子结构和解氢性能的影响.计算结果显示C,Si,Ge,Sn,Pb合金化VH2后晶体模型的负合金形成热减少,费米能级Ef处的电子浓度N(Ef)增加,表明体系结构稳定性减弱,解氢能力增强;V-H之间重叠集居数和电子密度计算也表明V-H之间相互作用减弱,解氢能力增强;同时Mulliken集居数计算结果还显示掺杂以后解氢能力增强与V-d轨道Mulliken集居数减少,V-s轨道Mulliken集居数增加有关.
The effects of C, Si, Ge, Sn, Pb alloying on the electronic structure and hydrogen desorption properties of VH2 have been studied by plane wave extra soft pseudopotential method using density functional theory (DFT) first-principles. The calculated results show that C, The formation heat of the negative alloy of Si, Ge, Sn, Pb alloyed VH2 possesses decreased, and the electron concentration N (Ef) increases at the Fermi level Ef, which indicates that the structural stability is weakened and the hydrogen desorption capability is enhanced. The calculation of overlapping population and electron density also showed that the interaction between VH and the hydrogen abstraction ability was enhanced. Meanwhile, Mulliken population calculations also showed that the hydrogen abstraction ability after doping was enhanced and the Mulliken population of Vd orbital reduced. The Vs orbit Mulliken Set the increase in the number of neighborhoods.