ClO2
Chlorine dioxide · Chlorine peroxide
Chlorine dioxide is a stable, semiconducting chemical compound primarily used as a potent oxidizing agent in water treatment and industrial bleaching.
About Chlorine dioxide
Chlorine dioxide is a versatile semiconducting compound composed of chlorine and oxygen. It is recognized for its high thermodynamic stability, existing on the convex hull, which underscores its robust chemical nature in various reaction environments.
Due to its unique electronic properties and reactivity, this compound is a critical agent in modern industrial chemistry. It is widely utilized for its powerful oxidative capabilities, making it a staple in water purification and pulp bleaching applications.
Key Properties
Cross-validated computational properties for Chlorine dioxide, 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 ClO2. 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 ClO2, 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. |
|---|---|---|---|---|---|
| Pbca (No. 61) | orthorhombic | 0.96 | 0.0000 | -4.268 | 2.37 |
| — | — | 0.93 | 0.0000 | -0.261 | — |
| P1 (No. 1) | triclinic | 0.00 | 0.1922 | 0.184 | — |
| — | — | 0.00 | 0.9609 | 0.700 | — |
| — | — | 0.00 | 1.5012 | 1.240 | — |
| — | — | 0.00 | 2.0569 | 1.796 | — |
| Pm (No. 6) | monoclinic | 0.00 | 2.1650 | 2.157 | — |
| P-1 (No. 2) | triclinic | — | — | — | 3.49 |
| P1 (No. 1) | triclinic | — | — | — | 1.77 |
| P1 (No. 1) | triclinic | — | — | — | 2.91 |
| P1 (No. 1) | triclinic | — | — | — | 3.00 |
| P-1 (No. 2) | triclinic | — | — | — | 3.36 |
Applications
Where Chlorine dioxide is used.
Patent Landscape
4 patents reference ClO2 or close compositional variants.
| Patent | Title | Assignee | Granted |
|---|---|---|---|
| 11224671 | Release of ClO2 gas from produce packaging film | — | — |
| 11590472 | Methods and compositions for on-demand release of ClO2 gas from UV-activated chlorite ion | — | — |
| 11071801 | Release of ClO2 gas from medical device packaging film | — | — |
| 8563046 | Compositions, systems, and/or methods involving chlorine dioxide (“ClO2”) | — | — |
Frequently Asked Questions
Common questions about Chlorine dioxide, answered from cross-validated data.
What is ClO2?
Chlorine dioxide is a stable, semiconducting chemical compound primarily used as a potent oxidizing agent in water treatment and industrial bleaching.
What is ClO2 used for?
What is the band gap of ClO2?
Is ClO2 a metal, semiconductor, or insulator?
Is ClO2 thermodynamically stable?
What is the crystal structure of ClO2?
What is the density of ClO2?
How many polymorphs of ClO2 are known?
What elements does ClO2 contain?
Where does the data for ClO2 come from?
How It Compares
As a standalone compound in this context, chlorine dioxide represents a highly specialized chemical species. Its position on the convex hull distinguishes it as a thermodynamically favored material, providing a reliable baseline for oxidative chemical processes compared to less stable chlorine-oxygen species.
Data sources & attribution
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (CC-BY-4.0)
- oqmd — Data from the OQMD (oqmd.org). Cite: Saal et al., JOM 65, 1501 (2013); Kirklin et al., npj Comp. Mater. 1, 15010 (2015). (CC-BY-4.0)
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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