X2NiH6 (X=Ca, Sr, Ba) 合金的第一性原理研究及氢储存应用
材料科学
2026-02-11 v2 计算物理
摘要
基于第一性原理的DFT计算揭示了Ca2NiH6、Sr2NiH6和Ba2NiH6等氢化物的关键热力学特性。这些化合物随温度升高而呈现增加的熵和比热，因负自由能在高温下具有热力学稳定性。氢储存的动力学受氢吸附和脱附过程中熵变化的影响。从光学角度看，Ba2NiH6在低能区表现出较高的折射率。机械性能评估表明，Sr2NiH6具有不可压缩性和适中韧性，Ca2NiH6抗变形能力最强，而Ba2NiH6最易压缩。形成能及氢储存容量（Ca2NiH6为4.005 wt%，Sr2NiH6为2.548 wt%，Ba2NiH6为1.750 wt%）显示Ca2NiH6是氢储存技术中最具前景的候选材料。
引用
@article{arxiv.2512.01072,
title = {First-Principles Investigation of X2NiH6 (X = Ca, Sr, Ba) Hydrides for Hydrogen Storage Applications},
author = {K. Aafi and Z. El Fatouaki and A. Jabar and A. Tahiri and M. Idiri},
journal= {arXiv preprint arXiv:2512.01072},
year = {2026}
}
备注
We kindly request the withdrawal of our manuscript from arXiv. After submission, we determined that the paper requires significant revisions and further validation of the results. In order to ensure scientific accuracy and maintain the quality of our work, we prefer to withdraw the current version and plan to submit a revised manuscript in the future