ClFeO2
ClFeO2 is a semiconducting iron oxychloride investigated for its potential role as an oxygen-evolution catalyst.
About ClFeO2
ClFeO2 is a complex iron-based oxychloride that functions within the class of oxygen-evolution catalysts. As a semiconducting material, it represents an intriguing candidate for electrochemical energy conversion processes where the synergy between iron, oxygen, and chlorine sites can be leveraged for catalytic activity.
Despite its potential, the compound is characterized as thermodynamically unstable, sitting above the hull in energy landscapes. Its structural complexity is highlighted by multiple reported configurations, making it a subject of interest for researchers investigating metastable phases in catalytic materials.
Key Properties
Cross-validated computational properties for ClFeO2, aggregated across 3 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 ClFeO2. 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.
Applications
Where ClFeO2 is used.
Frequently Asked Questions
Common questions about ClFeO2, answered from cross-validated data.
What is ClFeO2?
ClFeO2 is a semiconducting iron oxychloride investigated for its potential role as an oxygen-evolution catalyst.
What is ClFeO2 used for?
What is the band gap of ClFeO2?
Is ClFeO2 a metal, semiconductor, or insulator?
Is ClFeO2 thermodynamically stable?
How many polymorphs of ClFeO2 are known?
What elements does ClFeO2 contain?
Where does the data for ClFeO2 come from?
How It Compares
Within the oxide oxygen-evolution catalysts class.
Unlike the highly stable and widely utilized battery cathode materials such as LiCoO2 and LiNiO2, ClFeO2 exhibits a more precarious thermodynamic profile. While perovskite-structured oxides like LaMnO3 or BiFeO3 provide robust frameworks for oxygen-evolution reactions, ClFeO2 offers a distinct chemical environment due to the incorporation of chlorine, setting it apart from standard transition metal oxides like NiO.
Related Compounds
Other Oxide Oxygen-Evolution Catalysts in the database.
Data sources & attribution
- latticegraph — Lattice Graph Materials Intelligence Platform
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