Catalysis

Spinel Oxide Catalysts

AB2O4 spinels like Co3O4 and NiCo2O4 with mixed-valence cation sites that shuttle oxygen redox chemistry — workhorses of air electrodes and low-cost electrolysis.

At a glance

Class Statistics

Compounds Tracked
8,866
Multi-Source DFT
1,237
With Synthesis Routes
138
Avg. Agreement
0.90 / 1.00
Overview

What are Spinel Oxide Catalysts?

Spinel oxide catalysts represent a versatile class of mixed-metal oxides defined by the general formula AB2O4, where A and B represent cations occupying distinct tetrahedral and octahedral sites within a cubic close-packed oxygen lattice. This structural arrangement allows for significant chemical flexibility, as various transition metals can be substituted into the lattice to tune electronic properties. The primary significance of these materials lies in their mixed-valence cation sites, which facilitate efficient oxygen redox chemistry, making them essential components in electrochemical energy conversion systems. By enabling rapid electron transfer and oxygen adsorption-desorption processes, spinel oxides serve as high-performance, cost-effective alternatives to precious metal catalysts in air electrodes for metal-air batteries and oxygen evolution reactions in water electrolysis. Notable members of this family include cobalt-based spinels like Co3O4, which is widely studied for its intrinsic catalytic activity, and nickel-cobalt spinels such as NiCo2O4, which are frequently employed for their enhanced electrical conductivity and synergistic catalytic effects. Because they can be synthesized through various scalable methods, including hydrothermal, sol-gel, and combustion techniques, spinel oxides are central to the development of sustainable energy technologies. Their ability to maintain structural stability while providing abundant active sites for electrochemical reactions ensures their continued relevance in the transition toward renewable energy storage and hydrogen production infrastructures.

Members

Top Spinel Oxide Catalysts

Ranked by data richness — literature synthesis coverage, multi-source DFT corroboration, and patent activity.

FormulaBand GapBest EAH (eV/atom)StabilityDFT SourcesRecipes
CuO0.02 eV0.0000On hull (stable)334
NiO2.30 eV0.0000On hull (stable)222
ZnO0.45–1.28 eV0.0000On hull (stable)223
MgAl2O42.71–5.11 eV0.0000On hull (stable)243
Al2O30.05–5.85 eV0.0000On hull (stable)226
LaNiO30.36 eV0.0000On hull (stable)338
LaMnO30.07–1.69 eV0.1255Above hull252
LaAlO33.49–4.61 eV0.0000On hull (stable)222
BiFeO30.13–1.78 eV0.0016Near hull (likely stable)1146
La2NiO42.16 eV0.0482Metastable232
LaFeO30.85–1.95 eV0.0000On hull (stable)268
LaCoO30.44–1.10 eV0.0000On hull (stable)250
SrAl2O43.90–4.14 eV0.0000On hull (stable)235
YAlO33.50–5.54 eV0.0188Near hull (likely stable)217
MgFe2O4Metallic / not reportedNot assessed123
ZnFe2O4Metallic / not reportedNot assessed138
ZnGa2O4Metallic / not reportedNot assessed120
YMnO30.04–0.41 eV0.0000On hull (stable)211
Fe2O30.12–1.69 eV0.0000On hull (stable)37
LaCrO31.90–2.37 eV0.0000On hull (stable)210
YFeO30.64–1.56 eV0.0087Near hull (likely stable)210
Nd2NiO40.67–1.31 eV0.0703Metastable210
BaAl2O43.93–4.10 eV0.0000On hull (stable)110
CaFe2O4Metallic / not reportedNot assessed311
La2CuO40.06 eV0.0000On hull (stable)28
BaFeO3Metallic / not reported0.0000On hull (stable)47
SmFeO30.13–1.54 eV0.0000On hull (stable)18
ZnCr2O40.89–2.39 eV0.0000On hull (stable)26
MgMn2O40.08–1.20 eV0.0000On hull (stable)34
Ca2Fe2O50.48–1.10 eV0.0000On hull (stable)24
CaAl2O44.19–4.98 eV0.0007On hull (stable)25
MnO20.54–1.94 eV0.0000On hull (stable)32
YCrO31.40–2.48 eV0.0000On hull (stable)25
BaMnO30.75–2.09 eV0.0000On hull (stable)23
AlFeO30.67–2.18 eV0.0326Metastable32
SrMnO30.90 eV0.0000On hull (stable)24
CaMn2O40.03–2.01 eV0.0000On hull (stable)22
Fe3O40.02–1.21 eV0.0131Near hull (likely stable)31
Mn2O30.07–0.35 eV0.0000On hull (stable)31
Co3O4Metallic / not reported0.0000On hull (stable)44
Bi2Fe4O91.24–2.03 eV0.0117Near hull (likely stable)15
SrAl12O194.46 eV0.0023Near hull (likely stable)15
CaMnO30.47 eV0.0351Metastable22
AlO32.32 eV0.3860Above hull30
CoO0.22–0.71 eV0.0000On hull (stable)21
CoO20.01–1.25 eV0.0000On hull (stable)30
CrO20.01–1.06 eV0.0000On hull (stable)30
CrO31.33–2.34 eV0.0462Metastable30
FeO0.05–2.09 eV0.0000On hull (stable)30
NiO20.02–1.81 eV0.1266Above hull30
Reference

Frequently Asked Questions

How many spinel oxide catalysts are in the database?

8,866 spinel oxide catalysts are tracked, of which 1,237 have multi-source DFT validation and 138 have documented synthesis routes.

More questions
What is the most data-rich spinel oxide catalyst?
CuO is the most thoroughly characterized, with 315 reported structures.
Which spinel oxide catalyst has the widest band gap?
Among the top compounds, Al2O3 has the widest reported DFT band gap (5.85 eV).
What makes the spinel structure effective for catalysis?
The spinel structure is effective because its mixed-valence cation sites and the arrangement of tetrahedral and octahedral positions allow for rapid electron transfer and efficient oxygen redox reactions, which are critical for electrochemical processes.
Why are spinel oxides considered cost-effective compared to other catalysts?
Spinel oxides are primarily composed of abundant transition metals, making them significantly cheaper to produce than catalysts based on platinum, iridium, or other precious metals.
How does substituting different metals into the spinel lattice affect performance?
Substituting different metals allows researchers to tune the electronic structure, electrical conductivity, and the binding energy of intermediates, which directly optimizes the catalytic activity for specific reactions.
In which practical applications are spinel oxide catalysts most commonly used?
They are most commonly utilized as air electrodes in metal-air batteries and as catalysts for the oxygen evolution reaction in water electrolysis systems.
Explore

Related Material Classes

Screen spinel oxide catalysts computationally

Evaluate stability, supply-chain risk, and patent whitespace before committing lab resources.

Explore the Platform →