| 1. |
- Korzhavyi, Pavel A., 1966-, et al.
(författare)
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Exploring monovalent copper compounds with oxygen and hydrogen
- 2012
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Ingår i: Proceedings of the National Academy of Sciences of the United States of America. - : National Academy of Sciences. - 0027-8424 .- 1091-6490. ; 109:3, s. 686-689
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Tidskriftsartikel (refereegranskat)abstract
- New important applications of copper metal, e.g., in the areas of hydrogen production, fuel cell operation, and spent nuclear fuel disposal, require accurate knowledge of the physical and chemical properties of stable and metastable copper compounds. Among the copper(I) compounds with oxygen and hydrogen, cuprous oxide Cu(2)O is the only one stable and the best studied. Other such compounds are less known (CuH) or totally unknown (CuOH) due to their instability relative to the oxide. Here we combine quantum-mechanical calculations with experimental studies to search for possible compounds of monovalent copper. Cuprous hydride (CuH) and cuprous hydroxide (CuOH) are proved to exist in solid form. We establish the chemical and physical properties of these compounds, thereby filling the existing gaps in our understanding of hydrogen- and oxygen-related phenomena in Cu metal.
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| 2. |
- Korzhavyi, Pavel A., 1966-, et al.
(författare)
-
Thermodynamics of stable and metastable Cu-O-H compounds
- 2011
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Konferensbidrag (refereegranskat)abstract
- We apply density functional perturbation theory together with experimental studies in order to investigate the structure and physical properties of possible stable and metastable copper(I) compounds with oxygen and hydrogen. Copper(I) hydride, CuH, is found to be a metastable phase which decomposes at ambient conditions and exhibiting a semiconducting gap in the electronic spectrum. The calculated structure and phonon spectra are found to be in good agreement with experimental data. The phonon spectra of a novel metastable phase, copper(I) hydroxide, are also determined.
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