Stability of Zirconium-Substituted Face-Centered Cubic Yttrium Hydride
Stability of Zirconium-Substituted Face-Centered Cubic Yttrium Hydride
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锆取代面心立方氢化钇的稳定性
DOI：
10.1021/acs.inorgchem.1c02333
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发表时间：
2021
影响因子：
4.6
通讯作者：
Kamegawa Atsunori
中科院分区：
文献类型：
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作者：
Kataoka Riki;Asano Kohta;Sakaki Kouji;Kitta Mitsunori;Tada Kohei;Kiyobayashi Tetsu;Ozaki Hiroyuki;Takeichi Nobuhiko;Hayashi Shigenobu;Kimura Toru;Kamegawa Atsunori
对锆（Zr）取代的面心立方（FCC）氢化钇（Y）（Y1-xZrxhydride）相的稳定性进行了实验和理论研究。氢原子的两个可能的位点存在于FCC结构中，即，T-和O-位点，其中氢存在于由Y和/或Zr金属组成的四面体和八面体的中心。P-C等温线显示，具有33%Zr取代的YH 3 −δ的每种金属的氢含量（H/M）为2.2-2.3，这低于由YH 3 - 33%ZrH2的起始组成计算的预期值（Y0.67Zr0.33H2.67，H/M = 2.67）。Y1-xZrx氢化物中O位的氢主要在吸放氢过程中发生反应。在理论分析的基础上，当八面体的六个顶点中至少有两个顶点由Zr构成时，氢原子不占据八面体的中心。当Zr含量大于50%时，O位几乎没有氢原子占据。理论分析支持了实验结果，并证实了Zr的取代显著降低了氢在FCC YH 3中O位的占据率。
The stability of a zirconium (Zr)-substituted face-centered cubic (FCC) yttrium (Y) hydride (Y1–xZrxhydride) phase was investigated experimentally and theoretically. Two possible sites for hydrogen atoms exist in the FCC structure, namely, T- and O-sites, where hydrogen is present at the center of the tetrahedron and the octahedron composed of Y and/or Zr metals. The P–C isotherms revealed that the hydrogen content per metal (H/M) with 33% Zr-substituted YH3−δwas 2.2–2.3, which was lower than the expected value calculated from the starting composition of YH3-33% ZrH2(Y0.67Zr0.33H2.67, H/M = 2.67). Hydrogen at the O-site in Y1–xZrxhydride mainly reacted during hydrogen desorption/absorption. On the basis of theoretical analyses, the hydrogen atoms do not occupy the center of the octahedron, when at least two of the six vertices of the octahedron were composed of Zr. The O-sites, where more than two Zr atoms coordinate, nonlinearly increased with the Zr content, and when the Zr content was >50%, almost no hydrogen atoms occupy the O-sites. The theoretical discussion supported the experimental results, and the Zr substitution was confirmed to reduce the occupancy of H at the O-site in the FCC YH3significantly.