Intermetallic alloy ZrCo is believed to be a good substitution for uranium to store tritium. Nevertheless, disproportionation reaction often happens during the hydriding and dehydriding processes, and hydrogen storage property of ZrCo is therefore degraded. Alloying elements are often used to substitute Zr or Co in ZrCo to restrain disproportionation reaction. However, many experimental results do not agree with each other, and it lacks overall tendency for all transition metal elements. In this work, systematical ab initio calculations are performed to study more than 20 transition alloying elements to substitute Co and Zr in ZrCoH₃ to study the anti-disproportionation effects. It is found that substitution of Co by transition metal elements on anti-disproportionation reaction is unconspicuous, and only Ni can enlarge Zr–H bond length and decrease the volume of 8e site, presenting anti-disproportionation effect, which qualitatively agrees with the previous experiments. In contrast, all transition alloying elements considered except Fe, Co, Ni, Ru, Rh, Pd, Os and Ir replacing Zr can both enlarge the length of Zr–H bond and decrease the volume of 8e site, and thus restrain the disproportionation effects. At last, two-dimensional charge density and density of states are calculated to analyze the underlying mico-mechanisms affecting the effects of transition alloying elements on anti-disproportionation reaction.

金属间合金ZrCo被认为是铀储存store的良好替代品。然而，歧化反应经常在氢化和脱水过程中发生，因此ZrCo的储氢性能降低。合金元素通常用于替代ZrCo中的Zr或Co，以限制歧化反应。但是，许多实验结果彼此不一致，并且对于所有过渡金属元素都缺乏总体趋势。在这项工作中，进行了系统的从头算计算，以研究20多种过渡合金元素来替代ZrCoH _3中的Co和Zr。研究抗歧化作用。研究发现过渡金属元素对Co的反歧化反应不明显，只有Ni可以增加Zr–H键长，减小8e位点的体积，具有反歧化作用，在质量上与前者一致。实验。相比之下，除Fe，Co，Ni，Ru，Rh，Pd，Os和Ir替代Zr之外，所有考虑的过渡合金元素都可以增加Zr–H键的长度并减少8 e位的体积，从而抑制歧化效果。最后，计算二维电荷密度和态密度，以分析影响过渡合金元素对反歧化反应的影响的潜在微观机制。