Nanosheet Supported Single-Metal Atom Bifunctional Catalyst for Overall Water Splitting

Area of Science:

• Materials Science
• Catalysis
• Renewable Energy

Background:

• Single-atom catalysts (SACs) offer high atom utilization, selectivity, and activity.
• Bifunctional catalysts combine multiple catalytic functions, improving performance and reducing costs compared to separate catalysts.
• Supported single-atom bifunctional catalysts are crucial for advancing clean energy technologies like water splitting.

Purpose of the Study:

• To design and computationally investigate the first single-atom bifunctional electrocatalyst for overall water splitting.
• To explore the catalytic performance, stability, and synthesis feasibility of the proposed catalyst.

Main Methods:

• First-principles computations were employed to design and analyze the catalyst.
• Ab initio molecular dynamics simulations were used to assess thermal stability and atom clustering.
• Computational simulations guided the demonstration of a viable experimental synthesis route.

Main Results:

• A novel single-atom bifunctional electrocatalyst, isolated nickel atom on a β12 boron monolayer (Ni1/β12-BM), was designed.
• The catalyst demonstrated remarkable electrocatalytic performance with low overpotentials for oxygen evolution reaction (0.40 V) and hydrogen evolution reaction (0.06 V).
• Simulations confirmed the catalyst's stability at elevated temperatures (up to 800 K) and resistance to atom clustering (1.68 eV energy barrier).

Conclusions:

• The Ni1/β12-BM catalyst shows significant potential for efficient and cost-effective overall water splitting.
• The study provides a viable computational pathway for the synthesis of advanced nanosheet-supported single-atom bifunctional catalysts.
• This research contributes to the advancement of clean energy technologies through innovative catalyst design.