Breaking Electrochemical Scaling Laws in Atomically Engineered van der Waals Stack Multisite Edge Catalysts.

Area of Science:

• Materials Science
• Electrochemistry
• Catalysis

Background:

• Electrocatalysis is crucial for energy conversion and storage but is limited by scaling laws.
• Multisite catalysts offer a path to overcome these limitations, yet face fabrication and characterization challenges.

Purpose of the Study:

• To present a novel platform for studying and optimizing multisite electrocatalysis.
• To engineer van der Waals stacked 2D materials for precise control over catalytic site interactions and separations.

Main Methods:

• Utilizing van der Waals stacked 2D materials to create catalytic edge assemblies with tunable site separations.
• Employing electrostatic control and ab initio simulations to investigate intermediate exchange and catalytic mechanisms.

Main Results:

• Identified multisite catalysts that surpass single-site Sabatier scaling for the hydrogen evolution reaction (HER).
• Demonstrated that altering site separation reverts the system to single-site mechanisms, emphasizing intermediate transport.
• Engineered bifunctional catalysts for both oxygen evolution reaction (OER) and HER, achieving efficient neutral water splitting.

Conclusions:

• The developed platform enables the design and optimization of advanced multisite catalysts.
• This work provides direct evidence of intermediate exchange and its importance in multisite catalysis.
• The findings pave the way for catalytic cascade design and complex electrochemical synthesis.