Fullerene-Supported Single-Atom Catalysts for Electrocatalytic Water Splitting: Progress, Challenges, and Machine...

Area of Science:

• Materials Science
• Catalysis
• Electrochemistry

Background:

• Fullerene-supported single-atom catalysts (SACs) are emerging as alternatives to precious metal catalysts for electrocatalytic water splitting.
• Fullerenes offer unique stability, conductivity, and surface chemistry for enhanced metal atom dispersion and catalytic activity.

Purpose of the Study:

• To systematically review recent advances in fullerene-based SACs for electrocatalytic overall water splitting.
• To highlight the design, synthesis, properties, and applications of these catalysts.
• To explore the potential of machine learning in accelerating catalyst discovery.

Main Methods:

• Review of recent literature on fullerene-based SACs.
• Analysis of structural, electronic, and catalytic properties.
• Integration of density functional theory, transition state modeling, and data-driven techniques.
• Proposal of a machine learning-assisted framework for catalyst prediction and screening.

Main Results:

• Fullerenes (C60, C24) combined with transition metals (Pt, Ru, V) show superior hydrogen evolution reaction (HER) and oxygen evolution reaction (OER) activity.
• These fullerene-based SACs exhibit bifunctionality and unique spin-selective catalytic pathways.
• Machine learning and high-throughput simulations can efficiently explore the vast structural space of fullerene-metal combinations.

Conclusions:

• Fullerene-based SACs present a promising avenue for developing efficient, stable, and scalable electrocatalysts for sustainable hydrogen production.
• A machine learning-assisted approach can accelerate the rational design and screening of high-performance fullerene-based SACs.