Class Statistics
What are Oxide Oxygen-Evolution Catalysts?
Oxide oxygen-evolution catalysts represent a critical class of materials engineered to facilitate the oxygen-evolution reaction (OER), a complex four-electron transfer process that serves as the primary kinetic bottleneck in water electrolysis. Because the OER requires significant overpotential to overcome high activation energy barriers, these catalysts are essential for improving the energy efficiency of green hydrogen production. Chemically, this class encompasses two distinct categories: noble metal oxides and earth-abundant transition metal oxides. Rutile-structured iridium oxide (IrO2) and ruthenium oxide (RuO2) are the traditional benchmarks due to their exceptional intrinsic activity and stability in acidic environments, though their scarcity and high cost limit widespread industrial scaling. Consequently, significant research focus has shifted toward earth-abundant alternatives, primarily based on nickel, cobalt, and iron oxides or oxyhydroxides. These materials are often doped or structured at the nanoscale to enhance their surface area and electronic conductivity. The performance of these oxides is governed by the adsorption energies of oxygenated intermediates on the metal sites, a relationship often described by volcano plots. By optimizing the electronic structure of the metal-oxygen bonds, researchers aim to lower the reaction barrier, thereby reducing the electricity consumption required to split water. As the global transition toward renewable energy intensifies, the development of robust, cost-effective oxide catalysts remains a cornerstone for making hydrogen a viable, carbon-neutral fuel source. These materials are not only vital for current proton-exchange membrane electrolyzers but are also being adapted for alkaline systems, where earth-abundant oxides demonstrate superior durability and performance.
Top Oxide Oxygen-Evolution Catalysts
Ranked by data richness — literature synthesis coverage, multi-source DFT corroboration, and patent activity.
| Formula | Band Gap | Best EAH (eV/atom) | Stability | DFT Sources | Recipes |
|---|---|---|---|---|---|
| NiO | 2.30 eV | 0.0000 | On hull (stable) | 2 | 22 |
| LiNiO2 | 0.02–0.87 eV | 0.0000 | On hull (stable) | 3 | 27 |
| LiMn2O4 | 0.01–1.05 eV | 0.0000 | On hull (stable) | 2 | 139 |
| LiCoO2 | 0.09–2.01 eV | 0.0000 | On hull (stable) | 2 | 51 |
| LaNiO3 | 0.36 eV | 0.0000 | On hull (stable) | 3 | 38 |
| LaMnO3 | 0.07–1.69 eV | 0.1255 | Above hull | 2 | 52 |
| BiFeO3 | 0.13–1.78 eV | 0.0016 | Near hull (likely stable) | 1 | 146 |
| La2NiO4 | 2.16 eV | 0.0482 | Metastable | 2 | 32 |
| LaFeO3 | 0.85–1.95 eV | 0.0000 | On hull (stable) | 2 | 68 |
| LaCoO3 | 0.44–1.10 eV | 0.0000 | On hull (stable) | 2 | 50 |
| Li2MnO3 | 0.94–1.44 eV | 0.0000 | On hull (stable) | 2 | 39 |
| MgFe2O4 | Metallic / not reported | — | Not assessed | 1 | 23 |
| ZnFe2O4 | Metallic / not reported | — | Not assessed | 1 | 38 |
| YMnO3 | 0.04–0.41 eV | 0.0000 | On hull (stable) | 2 | 11 |
| Fe2O3 | 0.12–1.69 eV | 0.0000 | On hull (stable) | 3 | 7 |
| YFeO3 | 0.64–1.56 eV | 0.0087 | Near hull (likely stable) | 2 | 10 |
| Nd2NiO4 | 0.67–1.31 eV | 0.0703 | Metastable | 2 | 10 |
| FePO4 | 0.37–2.81 eV | 0.0000 | On hull (stable) | 2 | 7 |
| CaFe2O4 | Metallic / not reported | — | Not assessed | 3 | 11 |
| BaFeO3 | Metallic / not reported | 0.0000 | On hull (stable) | 4 | 7 |
| LiFeO2 | 0.10–1.90 eV | 0.0000 | On hull (stable) | 2 | 6 |
| LiFe5O8 | 1.04–1.37 eV | 0.0631 | Metastable | 1 | 8 |
| SmFeO3 | 0.13–1.54 eV | 0.0000 | On hull (stable) | 1 | 8 |
| MgMn2O4 | 0.08–1.20 eV | 0.0000 | On hull (stable) | 3 | 4 |
| Ca2Fe2O5 | 0.48–1.10 eV | 0.0000 | On hull (stable) | 2 | 4 |
| MnO2 | 0.54–1.94 eV | 0.0000 | On hull (stable) | 3 | 2 |
| LiMnO2 | 0.35–1.99 eV | 0.0000 | On hull (stable) | 4 | 2 |
| BaMnO3 | 0.75–2.09 eV | 0.0000 | On hull (stable) | 2 | 3 |
| NaFeO2 | 0.19–2.57 eV | 0.0000 | On hull (stable) | 2 | 4 |
| AlFeO3 | 0.67–2.18 eV | 0.0326 | Metastable | 3 | 2 |
| SrMnO3 | 0.90 eV | 0.0000 | On hull (stable) | 2 | 4 |
| CaMn2O4 | 0.03–2.01 eV | 0.0000 | On hull (stable) | 2 | 2 |
| Fe3O4 | 0.02–1.21 eV | 0.0131 | Near hull (likely stable) | 3 | 1 |
| Mn2O3 | 0.07–0.35 eV | 0.0000 | On hull (stable) | 3 | 1 |
| Co3O4 | Metallic / not reported | 0.0000 | On hull (stable) | 4 | 4 |
| Bi2Fe4O9 | 1.24–2.03 eV | 0.0117 | Near hull (likely stable) | 1 | 5 |
| CaMnO3 | 0.47 eV | 0.0351 | Metastable | 2 | 2 |
| CoO | 0.22–0.71 eV | 0.0000 | On hull (stable) | 2 | 1 |
| CoO2 | 0.01–1.25 eV | 0.0000 | On hull (stable) | 3 | 0 |
| FeO | 0.05–2.09 eV | 0.0000 | On hull (stable) | 3 | 0 |
| NiO2 | 0.02–1.81 eV | 0.1266 | Above hull | 3 | 0 |
| Al2NiO4 | 2.92–3.64 eV | 0.0000 | On hull (stable) | 2 | 3 |
| Li5Mn3O8 | 0.20–1.19 eV | 0.0250 | Near hull (likely stable) | 4 | 0 |
| MgMnO2 | 0.27–2.41 eV | 0.0400 | Metastable | 3 | 0 |
| CaCoO2 | 0.29–2.29 eV | 0.0000 | On hull (stable) | 3 | 0 |
| Ca3Mn2O7 | 0.23–0.41 eV | 0.0166 | Near hull (likely stable) | 3 | 2 |
| Ca2Mn3O8 | 0.98–1.50 eV | 0.0000 | On hull (stable) | 3 | 2 |
| BaCoO3 | 1.14 eV | 0.0000 | On hull (stable) | 2 | 3 |
| AgFeO2 | 0.56–1.16 eV | 0.0000 | On hull (stable) | 2 | 3 |
| KMnO2 | 0.16–1.98 eV | 0.0000 | On hull (stable) | 3 | 0 |
Frequently Asked Questions
How many oxide oxygen-evolution catalysts are in the database?
7,886 oxide oxygen-evolution catalysts are tracked, of which 1,004 have multi-source DFT validation and 110 have documented synthesis routes.
What is the most data-rich oxide oxygen-evolution catalyst?
Which oxide oxygen-evolution catalyst has the widest band gap?
Why is the oxygen-evolution reaction considered a bottleneck?
What is the primary difference between noble metal oxides and earth-abundant oxides?
How do researchers improve the performance of these catalysts?
Are these catalysts suitable for both acidic and alkaline electrolyzers?
Related Research
Related Material Classes
Screen oxide oxygen-evolution catalysts computationally
Evaluate stability, supply-chain risk, and patent whitespace before committing lab resources.
Explore the Platform →