General Structure-Reactivity Relationship for Oxygen on Transition-Metal Oxides

Area of Science:

• Catalysis
• Materials Science
• Surface Chemistry

Background:

• Transition-metal oxides are complex catalysts with diverse morphologies.
• Existing methods struggle to capture the reactivity of these varied systems.

Purpose of the Study:

• To develop a universal descriptor for transition-metal oxide catalyst reactivity.
• To correlate geometric descriptors with electronic and energetic properties of active sites.

Main Methods:

• Proposed the adjusted coordination number (ACN) as a structural descriptor.
• Evaluated ACN on five facets of four transition-metal oxides.
• Correlated ACN with electronic/energetic properties and predicted C-H activation energies.

Main Results:

• Demonstrated a strong correlation between ACN and active site properties.
• ACN successfully predicted C-H activation energies across different facets and oxides.
• The descriptor generalizes reactivity over various surface facets and defects.

Conclusions:

• The adjusted coordination number (ACN) is a promising descriptor for transition-metal oxide catalysts.
• ACN can quantify the relationship between active site structure and catalytic performance.
• This work facilitates more accurate prediction of catalyst behavior and design.