KMnO2
KMnO2 is a thermodynamically stable, semiconducting oxide material utilized primarily for its potential in oxygen-evolution catalysis.
About KMnO2
KMnO2 is a semiconducting oxide that functions as a key material in the field of oxygen-evolution catalysts. Its thermodynamic stability on the convex hull makes it a robust candidate for electrochemical applications where structural integrity is paramount during catalytic cycles. The compound benefits from a rich structural history, with numerous reported configurations that allow for precise tuning of its electronic and surface characteristics. This versatility is essential for optimizing performance in energy conversion processes where efficient oxygen production is required. By leveraging its semiconducting nature, researchers can explore its potential to facilitate charge transfer at the electrode-electrolyte interface, contributing to the development of more durable catalytic systems.
Key Properties
Cross-validated computational properties for KMnO2, aggregated across 5 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 KMnO2. 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 KMnO2, 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. |
|---|---|---|---|---|---|
| P21/m (No. 11) | monoclinic | 1.88 | 0.0000 | -6.993 | 3.54 |
| C2/m (No. 12) | monoclinic | 1.98 | 0.0280 | -6.965 | 3.71 |
| Pnma (No. 62) | orthorhombic | 1.82 | 0.0573 | -6.936 | 3.41 |
| Pnnm (No. 58) | orthorhombic | 1.46 | 0.0936 | -6.900 | 3.29 |
| I-4m2 (No. 119) | tetragonal | 1.33 | 0.1513 | -6.842 | 3.78 |
| I41/amd (No. 141) | tetragonal | 1.50 | 0.1523 | -6.841 | 3.79 |
| C2/m (No. 12) | monoclinic | 0.16 | 0.2416 | -6.752 | 3.01 |
| C2/m (No. 12) | monoclinic | 0.00 | 0.3384 | -6.655 | 3.25 |
| C2/m (No. 12) | Monoclinic | — | — | — | 3.85 |
| C2/m (No. 12) | Monoclinic | — | — | — | 3.71 |
| Pnma (No. 62) | Orthorhombic | — | — | — | 3.69 |
| Pnnm (No. 58) | Orthorhombic | — | — | — | 3.42 |
Applications
Where KMnO2 is used.
Frequently Asked Questions
Common questions about KMnO2, answered from cross-validated data.
What is KMnO2?
KMnO2 is a thermodynamically stable, semiconducting oxide material utilized primarily for its potential in oxygen-evolution catalysis.
What is KMnO2 used for?
What is the band gap of KMnO2?
Is KMnO2 a metal, semiconductor, or insulator?
Is KMnO2 thermodynamically stable?
What is the crystal structure of KMnO2?
What is the density of KMnO2?
How many polymorphs of KMnO2 are known?
What elements does KMnO2 contain?
Where does the data for KMnO2 come from?
How It Compares
Within the oxide oxygen-evolution catalysts class.
Within the diverse landscape of oxide oxygen-evolution catalysts, KMnO2 occupies a distinct position compared to transition metal oxides like NiO or complex layered structures such as LiCoO2 and LaMnO3. While many of its siblings rely on lithium intercalation or specific perovskite architectures to achieve catalytic activity, KMnO2 provides a unique structural framework that maintains stability while offering semiconducting properties suitable for specialized electrochemical environments.
Related Compounds
Other Oxide Oxygen-Evolution Catalysts 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).
- omat24 — Data from OMat24 (Meta FAIR). Cite: Barroso-Luque et al., arXiv 2410.12771 (2024).
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
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