High-pressure formation and stabilization of binary iridium hydrides

Literature Information

Publication Date 2013-12-02
DOI 10.1039/C3CP54300E
Impact Factor 3.676
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Abstract

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 ∼14 and ∼5 GPa at which a dihydride (Ibam, Z = 2) and a trihydride (P63mc, 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 (P63mc, Z = 2) which exhibits a non-zero band gap and a molecular character at intermediate pressures.

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Source Journal

Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
CiteScore: 5.5
Self-citation Rate: 10.3%
Articles per Year: 3036

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.

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