Proton mobility in metallic copper hydride from high-pressure nuclear magnetic resonance
Abstract
The atomic and electronic structures of Cu2H and CuH have been investigated by high-pressure nuclear magnetic resonance spectroscopy up to 96 GPa, X-ray diffraction up to 160 GPa, and density functional theory-based calculations. Metallic Cu2H was synthesized at a pressure of 40 GPa, and semimetallic CuH at 90 GPa, found stable up to 160 GPa. For Cu2H , experiments and computations show an anomalous increase in the electronic density of state at the Fermi level for the hydrogen 1 s states and the formation of a hydrogen network in the pressure range 43-58 GPa, together with high 1H mobility of ∼10-7c m2/s . A comparison of these observations with results on FeH suggests that they could be common features in metal hydrides.
- Publication:
-
Physical Review B
- Pub Date:
- October 2020
- DOI:
- 10.1103/PhysRevB.102.165109
- Bibcode:
- 2020PhRvB.102p5109M