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Heterogeneous Catalysis

Heterogeneous Catalysis

Heterogeneous catalysis involves a catalyst in a different phase from the reactants. It is a process where the catalyst and the reactants are in distinct phases, typically solid and gas or liquid.Most heterogeneous catalysts are metals, metal oxides, or acids. The list includes transition metals like iron (Fe), cobalt (Co), nickel (Ni), palladium (Pd), platinum (Pt), chromium (Cr), manganese (Mn), tungsten (W), silver (Ag), and copper (Cu). These metals possess partially vacant d orbitals that...

Catalysis

Catalysis

Catalysis influences the rate of chemical reactions by providing an alternative reaction pathway with lower activation energy. A catalyst speeds up a reaction, but it is not consumed during the process. The fundamental principle of catalysis is the ability of a catalyst to alter the reaction mechanism, often introducing a more efficient pathway than the uncatalyzed process.In a catalyzed reaction, the catalyst participates directly in the reaction mechanism. It interacts with reactants to form...

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Updated: May 19, 2026

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Searching for active binary rutile oxide catalyst for water splitting from first principles.

Dong Chen¹, Ya-Hui Fang, Zhi-Pan Liu

¹Shanghai Key Laboratory of Molecular Catalysis and Innovative Materials, Department of Chemistry, Fudan University, Shanghai 200433, China.

Physical Chemistry Chemical Physics : PCCP

|September 4, 2012

Summary

Ruthenium and cobalt or nickel oxides significantly boost oxygen evolution reaction (OER) activity for hydrogen production. Tuning surface oxygen and electronic structure enhances OER catalyst performance.

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Area of Science:

Electrochemistry
Materials Science
Catalysis

Background:

Water electrolysis is crucial for renewable hydrogen production.
The oxygen evolution reaction (OER) is a major bottleneck in water electrolysis, particularly with traditional ruthenium-iridium mixed oxide catalysts.
Understanding OER mechanisms on novel catalysts is key to improving efficiency.

Purpose of the Study:

Investigate key parameters influencing OER catalyst activity.
Explore the role of surface oxygen coverage and water activation kinetics.
Identify highly active rutile-type binary metal oxides for OER.

Main Methods:

Computational investigation of rutile-type binary metal oxides (RuNiO2, RuCoO2, RuRhO2, RuIrO2, OsIrO2).
Analysis of surface oxygen coverage at relevant potentials (1.23 V).
Calculation of free energy barriers for H2O activation on O-covered surfaces.

Main Results:

All investigated oxides exhibit 1 ML surface O coverage at 1.23 V.
Significant variations in H2O dissociation free energy barriers were observed.
RuCoO2 and RuNiO2 demonstrated the highest OER activity, approximately 500 times greater than RuO2.
Surface bridging oxygen atoms near terminal oxygen atoms facilitate H2O splitting.

Conclusions:

Surface oxygen coverage and H2O activation kinetics are critical for OER activity.
The differential adsorption energy of terminal oxygen atoms is a primary factor influencing OER.
OER activity can be further tuned by modifying the electronic structure of surface bridging oxygen atoms.
RuCoO2 and RuNiO2 show great promise as efficient OER electrocatalysts.