Theoretical Study of Single-Atom Catalysts for Hydrogen Evolution Reaction Based on BiTeBr Monolayer

Area of Science:

• Materials Science
• Catalysis
• Computational Chemistry

Background:

• The global energy crisis necessitates the development of efficient and cost-effective catalysts for hydrogen production.
• Single-atom catalysts (SACs) utilizing Janus materials show significant potential for the hydrogen evolution reaction (HER).

Purpose of the Study:

• To systematically investigate the performance of SACs based on the BiTeBr monolayer for HER.
• To identify specific SAC configurations with high catalytic activity.

Main Methods:

• Density functional theory (DFT) calculations were employed to screen 140 potential SAC models.
• Electronic structure analysis and constant potential calculations were performed to understand catalytic mechanisms and validate performance.

Main Results:

• Fourteen SACs with potential HER activity were identified from the initial 140 models.
• A single Ruthenium (Ru) atom anchored on a BiTeBr monolayer with a Bismuth (Bi) vacancy (Ru_S2/V_Bi-BiTeBr) demonstrated exceptional HER activity.
• The optimal catalyst exhibited an ultra-low Gibbs free energy of hydrogen adsorption (|ΔG_H*|) of 0.056 eV at pH = 0, indicating superior performance.

Conclusions:

• The Ru_S2/V_Bi-BiTeBr catalyst effectively promotes HER, primarily through the Volmer-Heyrovsky mechanism.
• DFT calculations, including constant potential simulations, accurately predict catalyst performance, validating the Computational Hydrogen Electrode (CHE) method.
• This research offers valuable insights and a reference for designing novel HER catalysts.