CuO2
copper peroxide · copper(II) peroxide
Copper peroxide is a semimetallic conversion oxide anode material primarily investigated for its electrochemical properties in energy storage applications.
About copper peroxide
Copper peroxide is a specialized inorganic compound categorized within the class of conversion oxide anodes. Characterized by a near-zero-gap electronic structure, it functions as a semimetallic material that has been the subject of extensive structural investigation across multiple materials databases.
While it is often identified as being thermodynamically unstable relative to more common copper oxides, its unique chemical composition makes it a subject of interest in electrochemical research. The material is primarily studied for its potential utility in high-capacity energy storage systems where conversion-based reaction mechanisms are utilized.
Key Properties
Cross-validated computational properties for copper peroxide, aggregated across 4 databases.
Band GapEnergy needed to move an electron from the valence band to the conduction band. Lower or zero values tend to behave more metallic; larger gaps are more insulating or semiconducting.
Energy Above HullThermodynamic distance from the most stable set of competing phases. 0 eV/atom is on the convex hull; small positive values may still be experimentally accessible.
StabilityA plain-language summary of the best reported energy-above-hull result. It reflects whether the lowest-energy structure is on, near, or far from the stability hull.
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
Cross-Source DFT Agreement
How well independent DFT databases agree on the thermodynamics of CuO2. Tight agreement means computed properties can be trusted without re-running calculations.
Agreement ScoreA normalized confidence score summarizing how closely independent DFT databases agree. Higher scores mean tighter cross-source agreement.
Hull SpreadDifference between the highest and lowest energy-above-hull values reported by comparable sources. Smaller spread means less thermodynamic disagreement.
Sources ComparedNumber and names of computational sources with comparable entries for this formula.
Space Group ConsensusWhether independent sources predict the same crystal symmetry for the lowest-energy structure.
Reported Structures
Lowest-energy structures reported for CuO2, ranked by energy above hull.
| Space GroupSymmetry classification of the crystal arrangement. The number is the international space-group index. | Crystal SystemBroad lattice family, such as cubic, tetragonal, monoclinic, or triclinic, derived from unit-cell symmetry. | Band Gap (eV)Electronic gap calculated for this specific reported structure, measured in electronvolts. | E above hull (eV/atom)Thermodynamic distance from the convex hull for this structure, normalized per atom. Lower is generally more stable. | E/atom (eV)Computed total energy normalized per atom. Use energy above hull, not this value alone, when comparing stability. | Density (g/cm³)Mass per relaxed crystal volume, reported in grams per cubic centimeter. |
|---|---|---|---|---|---|
| R-3m (No. 166) | trigonal | 0.00 | 0.1801 | -5.195 | 4.63 |
| Fd-3m (No. 227) | cubic | 0.00 | 0.1905 | -5.184 | 4.52 |
| Cmcm (No. 63) | orthorhombic | 0.00 | 0.2115 | -5.163 | 4.96 |
| Cmcm (No. 63) | orthorhombic | 0.00 | 0.2912 | -5.084 | 1.54 |
| Cmcm (No. 63) | orthorhombic | 0.00 | 0.2923 | -5.083 | 2.20 |
| Fmmm (No. 69) | orthorhombic | 0.00 | 0.2946 | -5.080 | 1.89 |
| Fmmm (No. 69) | orthorhombic | 0.00 | 0.3013 | -5.074 | 2.77 |
| C2/m (No. 12) | monoclinic | 0.07 | 0.3096 | -5.065 | 1.81 |
| Pmmm (No. 47) | orthorhombic | 0.00 | 1.3328 | -4.042 | 1.44 |
| P6/mmm (No. 191) | Hexagonal | — | — | — | 6.31 |
| P2/c (No. 13) | Monoclinic | — | — | — | 4.64 |
| Fd-3m (No. 227) | Cubic | — | — | — | 4.68 |
Applications
Where copper peroxide is used.
Frequently Asked Questions
Common questions about copper peroxide, answered from cross-validated data.
What is CuO2?
Copper peroxide is a semimetallic conversion oxide anode material primarily investigated for its electrochemical properties in energy storage applications.
What is CuO2 used for?
What is the band gap of CuO2?
Is CuO2 a metal, semiconductor, or insulator?
Is CuO2 thermodynamically stable?
What is the crystal structure of CuO2?
What is the density of CuO2?
How many polymorphs of CuO2 are known?
What elements does CuO2 contain?
Where does the data for CuO2 come from?
How It Compares
Within the conversion oxide anodes class.
Unlike more stable and widely utilized conversion anodes such as CuO or Fe2O3, copper peroxide is significantly more elusive due to its position above the thermodynamic hull. While siblings like SnO2 and MnO2 are frequently employed as robust electrode materials, this compound remains a niche subject of fundamental study, reflecting the broader diversity of oxide behaviors within the conversion anode family.
Related Compounds
Other Conversion Oxide Anodes in the database.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- mpaloe — Data from mpaloe.
- cod — Data from the Crystallography Open Database. Cite: Grazulis et al., Nucleic Acids Res. 40, D420 (2012).
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