The effect of Ge modification on the oxidation of NbSi₂ was performed by using the first-principles method based on Density Functional Theory (DFT). The O₂ molecule absorption configurations on the ideal NbSi₂ (001) surface with and without Ge substitution was constructed to study the initial oxidation behavior as well as oxygen diffusion in the bulk NbSi₂ cell in the late oxidation stage. Ge substitution was found to decrease the absorption energy of O₂ molecule on the NbSi₂ (001) surface and therefore reduce the oxidation rate in the initial oxidation stage. The further linear synchronous transit (LST) calculation revealed that Ge substitution increased the energy barrier of O atom diffusion in the bulk NbSi₂ cell and decreased the oxidation rate in the late stage.

Ge改性对NbSi ₂氧化的影响是通过使用基于密度泛函理论（DFT）的第一性原理方法进行的。构建了在有和没有 Ge 取代的理想 NbSi ₂ (001) 表面上的O ₂分子吸收构型，以研究初始氧化行为以及后期氧化阶段块体 NbSi ₂电池中的氧扩散。发现 Ge 取代降低了 NbSi ₂上O ₂分子的吸收能量(001) 表面，因此降低了初始氧化阶段的氧化速率。进一步的线性同步传输（LST）计算表明，Ge取代增加了块体NbSi ₂电池中O原子扩散的能垒并降低了后期氧化速率。