MXenes Spontaneously Form Active and Selective Single-Atom Centers under Anodic Polarization Conditions

Area of Science:

• Materials Science
• Catalysis
• Electrochemistry

Background:

• Single-atom catalysts (SACs) are crucial for developing highly active and selective catalytic materials.
• MXenes, 2D materials, are known for energy storage and conversion applications.
• Current SAC synthesis often involves anchoring noble metals onto carriers.

Purpose of the Study:

• To investigate the spontaneous formation of SAC-like sites on MXenes under anodic polarization.
• To explore the catalytic activity and selectivity of these MXene-derived SAC-like sites.
• To demonstrate a novel, potential-driven approach for creating advanced catalytic materials.

Main Methods:

• Utilized *ab initio* molecular dynamics simulations.
• Employed electronic structure calculations within the density functional theory (DFT) framework.
• Applied anodic polarization to MXene materials.

Main Results:

• MXenes spontaneously form SAC-like sites under anodic polarization.
• Only the SAC-like sites, not the basal planes, exhibit high activity and selectivity for oxygen evolution reaction (OER) and chlorine evolution reaction (CER).
• The applied electrode potential acts as a stimulus to generate catalytically active surface sites.

Conclusions:

• MXenes can be activated into SAC-like structures via applied electrode potential.
• This method offers a simplified synthetic route to active and selective SAC-like sites.
• Findings pave the way for smart materials that activate upon electrical stimulation, mimicking natural principles.