Metal/metal-oxide interface catalysed thermal and electrochemical CO₂ conversion: a perspective from DFT-based...

Area of Science:

• Catalysis
• Materials Science
• Chemical Engineering

Background:

• Carbon dioxide (CO₂) conversion is crucial for reducing net emissions and achieving net-zero targets.
• C₁ and C₂ chemicals are vital feedstocks derived from CO₂.
• Understanding CO₂ interaction and bond dynamics on catalysts is essential for effective conversion.

Purpose of the Study:

• Review recent advancements in understanding CO₂ activation and conversion mechanisms.
• Highlight the role of metal/metal oxide interfaces in thermal and electrochemical CO₂ reduction.
• Explore catalyst design strategies for efficient CO₂ conversion.

Main Methods:

• Utilizing density functional theory (DFT)-based approaches for mechanistic studies.
• Investigating the performance of In₂O₃-based catalysts for CO₂ conversion.
• Analyzing the influence of metal/metal oxide interfaces on catalytic activity and selectivity.

Main Results:

• In₂O₃-based catalysts show high methanol selectivity and suppress CO formation.
• Metal/metal oxide interfaces can be tuned to optimize thermal and electro-catalytic CO₂ reduction.
• Oxophilicity of metals in metal oxides predicts selectivity towards methanol or methane.

Conclusions:

• DFT approaches are powerful tools for unraveling CO₂ conversion mechanisms.
• Tailoring metal/metal oxide interfaces enables the design of highly efficient CO₂ conversion catalysts.
• Catalytic CO₂ conversion offers a viable pathway towards sustainable chemical production and net-zero emissions.