High-pressure formation and stabilization of binary iridium hydrides

被引:11
作者
Zaleski-Ejgierd, Patryk [1 ]
机构
[1] Polish Acad Sci, Inst Phys Chem, PL-02144 Warsaw, Poland
关键词
TOTAL-ENERGY CALCULATIONS; CRYSTAL-STRUCTURE; NEUTRON-DIFFRACTION; HYDROGEN; COMPLEXES; ALGORITHM; PHASE;
D O I
10.1039/c3cp54300e
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
A new class of binary iridium hydrides (IrxHy) is investigated in the 1 atm to 125 GPa pressure range at the ab initio level, using DFT. Upon compression a number of hydrides are predicted to stabilize in the excess hydrogen environment. Static stabilization pressure is calculated to be similar to 14 and similar to 5 GPa at which a dihydride (Ibam, Z = 2) and a trihydride (P6(3)mc, Z = 2) stabilize thermodynamically, respectively. In both the di- and the trihydride iridium and hydrogen atoms form short contacts in the range typical for covalent interactions. All of the reported hydrides exhibit metallic character with the notable exception of IrH3 (P6(3)mc, Z = 2) which exhibits a non-zero band gap and a molecular character at intermediate pressures.
引用
收藏
页码:3220 / 3229
页数:10
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