H2O2
hydrogen peroxide · perhydrol, dihydrogen dioxide
Hydrogen peroxide is a reactive, metastable liquid compound frequently used as a strong oxidizing agent, disinfectant, and bleaching agent.
About hydrogen peroxide
Hydrogen peroxide is a simple yet highly reactive molecular compound characterized by its insulating electronic structure. As a metastable substance, it readily undergoes decomposition, which underpins its effectiveness as a potent chemical oxidant and bleaching agent.
Due to its unique chemical properties, this compound is extensively employed across diverse sectors, ranging from large-scale industrial synthesis and environmental remediation to household sanitization and medical disinfection protocols.
Key Properties
Cross-validated computational properties for hydrogen peroxide, aggregated across 2 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 H2O2. 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 H2O2, 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. |
|---|---|---|---|---|---|
| P41212 (No. 92) | tetragonal | 4.49 | 0.0860 | -5.046 | 1.92 |
| P41212 (No. 92) | tetragonal | 4.13 | 0.1097 | -5.022 | 1.80 |
| — | — | 4.73 | 0.1788 | -0.709 | — |
| — | — | 0.00 | 0.6842 | -0.204 | — |
| — | — | 0.00 | 1.2953 | 0.407 | — |
| — | — | 0.00 | 1.7331 | 0.845 | — |
| — | — | 0.00 | 1.7384 | 0.851 | — |
| — | — | 0.00 | 2.0846 | 1.197 | — |
| — | — | 0.00 | 2.1328 | 1.245 | — |
| P1 (No. 1) | triclinic | — | — | — | 2.63 |
| P1 (No. 1) | triclinic | — | — | — | 2.79 |
| P1 (No. 1) | triclinic | — | — | — | 2.17 |
Synthesis Routes
Literature-extracted synthesis procedures targeting H2O2.
Applications
Where hydrogen peroxide is used.
Patent Landscape
9 patents reference H2O2 or close compositional variants.
| Patent | Title | Assignee | Granted |
|---|---|---|---|
| 10550021 | System and method to control H2O2 level in advanced oxidation processes | — | — |
| 5077047 | Process for producing PVP-H2O2 products in the form of free-flowing powders | — | — |
| 10807868 | Catalysts and related methods for photocatalytic production of H2O2 and thermocatalytic reactant oxidation | — | — |
| 6660289 | Disinfecting composition based on H2O2, acids and metal ions | — | — |
| 6991772 | H2O2 decomposition catalyst | — | — |
| 9608276 | Nanostructured PtxMy catalyst for PEMFC cells having a high activity and a moderate H2O2 production | — | — |
| 11179077 | Apparatus for in-vivo measuring of H2O2 oxidation | — | — |
| 10508032 | Catalysts and related methods for photocatalytic production of H2O2 and thermocatalytic reactant oxidation | — | — |
| 6168775 | Catalyst and process for direct catalystic production of hydrogen peroxide, (H2O2) | — | — |
Frequently Asked Questions
Common questions about hydrogen peroxide, answered from cross-validated data.
What is H2O2?
Hydrogen peroxide is a reactive, metastable liquid compound frequently used as a strong oxidizing agent, disinfectant, and bleaching agent.
What is H2O2 used for?
What is the band gap of H2O2?
Is H2O2 a metal, semiconductor, or insulator?
Is H2O2 thermodynamically stable?
What is the crystal structure of H2O2?
What is the density of H2O2?
How many polymorphs of H2O2 are known?
How is H2O2 synthesized?
What elements does H2O2 contain?
Where does the data for H2O2 come from?
How It Compares
As a fundamental molecular species, hydrogen peroxide serves as a benchmark for peroxide chemistry, representing a highly versatile and reactive building block in chemical synthesis compared to more stable oxygen-containing compounds.
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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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