Enabling Pd Catalytic Selectivity via Engineering Intermetallic Core@Shell Structure.

Area of Science:

• Catalysis
• Nanomaterials Science
• Green Chemistry

Background:

• Core@shell nanoparticles (NPs) offer synergistic effects for enhanced catalysis.
• Controlling shell thickness in NPs synthesis is a significant challenge.
• Nanoscale interfaces and surface structures are key to catalytic performance.

Purpose of the Study:

• To develop a facile one-step synthesis for core-shell CuPd@Pd NPs.
• To investigate the catalytic activity of B2-CuPd@Pd NPs for selective hydrogenation and tandem reactions.
• To explore the application of these NPs in green chemistry synthesis.

Main Methods:

• One-step synthesis of core-shell CuPd@Pd NPs with a B2-CuPd core and a thin Pd shell (~0.6 nm).
• Utilizing density functional theory (DFT) calculations to understand reaction mechanisms.
• Demonstrating chemoselective catalysis for hydrogenation and condensation reactions.

Main Results:

• Successfully synthesized core-shell B2-CuPd@Pd NPs with controlled shell thickness.
• Achieved enhanced catalytic activity for selective hydrogenation of Ar-NO2.
• Enabled one-pot tandem reactions, including hydrogenation and condensation, with high selectivity.
• DFT calculations revealed preferential binding of Ar-NO2 to the Pd shell, promoting selective activation.

Conclusions:

• The developed B2-CuPd@Pd NPs demonstrate efficient and selective catalysis.
• The one-step synthesis provides a scalable approach for functional nanomaterials.
• This catalytic system facilitates green chemistry synthesis of diverse functional molecules.