The stability and catalytic activity of W₁₃@Pt₄₂ core-shell structure

Area of Science:

• Materials Science
• Computational Chemistry
• Electrochemistry

Background:

• Platinum-based catalysts are crucial for oxygen reduction reactions (ORR).
• Developing efficient and cost-effective ORR catalysts remains a significant challenge.
• Core-shell nanostructures offer tunable properties for enhanced catalytic performance.

Purpose of the Study:

• To investigate the electronic properties, structural stability, and catalytic activity of W13@Pt42 core-shell structures.
• To simulate the corrosion resistance of W13@Pt42 in acidic media.
• To determine the optimal pathway and rate-limiting step for ORR catalyzed by W13@Pt42.

Main Methods:

• First-principles calculations were employed to study the W13@Pt42 core-shell structure.
• Molecular absorption simulations were used to assess corrosion in acid solutions.
• Analysis of the oxygen reduction reaction pathway and energy barriers was performed.

Main Results:

• The W13@Pt42 structure exhibits lower OH absorption energy than Pt55, mitigating poisoning effects from oxygen-containing intermediates.
• The rate-limiting step for ORR catalyzed by W13@Pt42 (0.386 eV) is lower than that of Pt55 (0.5 eV).
• Alloying with tungsten (W) in the core-shell structure reduces platinum (Pt) consumption and enhances catalytic efficiency.

Conclusions:

• The W13@Pt42 core-shell structure demonstrates enhanced catalytic activity and stability for oxygen reduction reactions.
• This material presents a promising alternative to traditional platinum catalysts, reducing costs and improving efficiency.
• The findings suggest significant potential for the industrial application of W13@Pt42 in catalysis.