Catalysis

Spinel Oxide Catalysts

AB2O4 spinels like NiCo2O4 and ZnFe2O4 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
10,943
Multi-Source DFT
0
With Synthesis Routes
1,439
Avg. Agreement
0.94 / 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
CaFe2O40.98–2.26 eV0.0119Metastable121
LaMnO30.03–1.69 eV0.0000Stable1141
CaMnO30.21–2.00 eV0.0000Stable127
Al2NiO40.86–3.60 eV0.0000Metastable124
La2NiO40.53–2.19 eV0.0435Metastable162
Ca2Fe2O50.32–1.05 eV0.0000Stable119
LaNiO30.36–0.54 eV0.0000Stable169
MgAl2O45.40–5.63 eV0.0000Stable187
Al2CoO40.74–3.22 eV0.0000Metastable121
Al2MgO42.71–5.11 eV0.0000On hull (stable)—87
BiFeO30.15–1.81 eV0.0016Near hull (likely stable)—322
AlCuO20.83–2.33 eV0.0000Stable128
FeBiO31.13–1.52 eV0.0092Metastable1322
LaAlO33.33–4.28 eV0.0000Stable161
SrMnO30.31–1.79 eV0.0000Stable124
LaFeO30.29–2.23 eV0.0000Stable1131
CrCuO21.04–1.88 eV0.0000Stable126
Fe2NiO41.23–1.38 eV0.0000Metastable1137
LaCoO30.28–1.70 eV0.0000Stable1126
Fe2O4Zn0.67–1.69 eV0.0000On hull (stable)—95
YAlO32.95–5.88 eV0.0000Stable139
YMnO30.38 eV0.0000Stable144
SrFeO30.71–0.76 eV0.0000Stable145
LaCrO30.15–2.57 eV0.0000Stable132
YFeO30.58–2.27 eV0.0000Stable120
TiZnO31.57–3.12 eV0.0109Stable145
FeCuO20.50–1.06 eV0.0000Stable123
Al2O4Zn3.03–3.85 eV0.0000On hull (stable)—35
Fe2MgO40.15–1.99 eV0.0000On hull (stable)—56
CaAl2O44.27–5.31 eV0.0000Stable125
SrAl2O43.49–4.82 eV0.0000Stable186
Al2CaO44.19–4.98 eV0.0007On hull (stable)—25
CrLaO32.12–2.37 eV0.0000On hull (stable)—32
PrMnO30.33 eV0.0000Stable120
BaAl2O42.62–4.76 eV0.0000Stable127
Al2O4Sr3.92–4.14 eV0.0000On hull (stable)—86
Mg(FeO2)20.60–1.42 eV0.0000On hull (stable)—56
MnO3Sr0.95 eV0.0000On hull (stable)—24
Fe2CoO40.69 eV0.0000Metastable1148
Fe2CuO40.24 eV0.0000Stable163
GeO4Zn21.98 eV0.0000On hull (stable)—30
Mn2ZnO40.06–0.92 eV0.0000Stable119
AlLaO33.50–4.48 eV0.0000On hull (stable)—61
Al2ZnO43.70–4.25 eV0.0000Stable135
Zn(FeO2)20.63–1.32 eV0.0000On hull (stable)—95
FeLaO30.88–1.95 eV0.0000On hull (stable)—131
Nb2ZnO63.24–3.44 eV0.0000Stable134
BaFe12O190.83–1.22 eV0.0031Near hull (likely stable)—132
Ca(FeO2)21.33–1.43 eV0.0000On hull (stable)—21
FeO3Y0.64–1.59 eV0.0087Near hull (likely stable)—20
Reference

Frequently Asked Questions

How many spinel oxide catalysts are in the database?

10,943 spinel oxide catalysts are tracked, of which 0 have multi-source DFT validation and 1,439 have documented synthesis routes.

More questions
What is the most data-rich spinel oxide catalyst?
CaFe2O4 is the most thoroughly characterized, with 25 reported structures.
Which spinel oxide catalyst has the widest band gap?
Among the top compounds, YAlO3 has the widest reported DFT band gap (5.88 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.
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