The free energy and density of states are computed by the DFT method for the Zr3NiO and Zr3NiN compounds. Their formation was confirmed and numerous Zr3MNx (M = Co, Ni) compounds were synthesized for the first time. It is shown that all these compounds are insertion derivatives of the Re3B structural type (space group Cmcm). We study the process of gas-phase hydrogenation of the obtained subnitrides. It is shown that some specimens form single-phase hydrides (Zr3NiN0.5H5.64 and Zr3CoNH5.62) preserving the crystal structure of the original matrix with an increase in the volume of elementary cell by ∼ 16%. The process of hydrogen desorption in a vacuum was studied by the TDS method for various Zr3CoN(O)x hydrides. We compare the desorption properties of hydrides depending on the type of stabilizing element and the hydrogen content of hydride.

中文翻译：

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新的 Zr3MNx (M = Co, Ni) 亚氮化物：理论分析、晶体结构和吸氢特性

Zr3NiO 和 Zr3NiN 化合物的自由能和态密度通过 DFT 方法计算。它们的形成得到证实，并且首次合成了许多 Zr3MNx (M = Co, Ni) 化合物。结果表明，所有这些化合物都是 Re3B 结构类型（空间群 Cmcm）的插入衍生物。我们研究了所得亚氮化物的气相加氢过程。结果表明，一些样品形成单相氢化物（Zr3NiN0.5H5.64 和 Zr3CoNH5.62），保留了原始基体的晶体结构，单元格体积增加了约 16%。采用TDS法研究了各种Zr3CoN(O)x氢化物在真空中的脱氢过程。我们根据稳定元素的类型和氢化物的氢含量来比较氢化物的解吸特性。