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 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.
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 | 4.15 | 0.1097 | -5.022 | 1.80 |
| P-1 (No. 2) | Triclinic | — | — | — | 2.42 |
| P1 (No. 1) | Triclinic | — | — | — | 2.50 |
| P1 (No. 1) | Triclinic | — | — | — | 3.36 |
| P1 (No. 1) | Triclinic | — | — | — | 2.84 |
| P1 (No. 1) | Triclinic | — | — | — | 2.51 |
| C2/m (No. 12) | Monoclinic | — | — | — | 3.35 |
| Cm (No. 8) | Monoclinic | — | — | — | 2.76 |
| Cm (No. 8) | Monoclinic | — | — | — | 2.79 |
| C2/m (No. 12) | Monoclinic | — | — | — | 3.09 |
| P-1 (No. 2) | Triclinic | — | — | — | 2.44 |
Applications
Where hydrogen peroxide is used.
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?
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. Cite: Jain et al., APL Materials 1, 011002 (2013).
- mpaloe — Data from mpaloe.
Analyze H2O2 in the Lattice Graph platform
Polymorph comparison, confidence scoring, supply-chain risk, and patent monitoring — across 53 integrated data sources.
Explore the Platform →