Modulating the Electronic Metal-Support Interactions in Single-Atom Pt₁ -CuO Catalyst for Boosting Acetone Oxidation

Area of Science:

• Catalysis
• Materials Science
• Environmental Chemistry

Background:

• Developing highly active single-atom catalysts (SACs) for hazardous hydrocarbon oxidation is challenging.
• Identifying intrinsic active sites is crucial for catalyst design.
• Electronic metal-support interactions (EMSIs) are key to tuning catalyst performance.

Purpose of the Study:

• To investigate the role of EMSIs in a Pt1-CuO single-atom catalyst (SAC) for acetone oxidation.
• To understand how EMSIs modulate the electronic structure of platinum sites and influence catalytic activity.
• To provide insights for engineering efficient SACs for hydrocarbon oxidation.

Main Methods:

• Computational modeling to study electronic metal-support interactions (EMSIs).
• Analysis of charge redistribution and d-band structure modulation in Pt1-CuO SACs.
• Investigation of reactant adsorption and activation mechanisms.

Main Results:

• Modulation of EMSIs in Pt1-CuO SAC significantly enhances acetone oxidation activity.
• EMSIs promote charge redistribution, strengthening reactant adsorption and activation.
• Positively charged Pt atoms facilitate low-temperature acetone activation, while stretched Cu-O bonds aid lattice oxygen activation.

Conclusions:

• Tuning EMSIs is an effective strategy for enhancing SAC performance in hydrocarbon oxidation.
• The Pt1-CuO SAC demonstrates high activity due to optimized electronic properties and synergistic effects.
• This work offers guidance for designing advanced SACs for environmental applications.