Hydrogen evolution reaction at the interfaces of two-dimensional lateral heterostructures: a first-principles study

Area of Science:

• Materials Science
• Catalysis
• Surface Chemistry

Background:

• Two-dimensional (2D) heterostructures are gaining attention in catalysis due to synergistic effects.
• Understanding hydrogen adsorption is crucial for efficient hydrogen evolution reactions.

Purpose of the Study:

• To investigate hydrogen adsorption on graphene and hexagonal boron nitride (h-BN) lateral heterostructures.
• To evaluate their potential for the hydrogen evolution reaction (HER).

Main Methods:

• First-principles calculations using density functional theory (DFT).
• Analysis of charge transfer and adsorption free energy (ΔG_H*).

Main Results:

• Significant charge transfer at heterostructure interfaces enhances hydrogen adsorption.
• Adsorption free energy (ΔG_H*) approaches optimal values for HER.
• A monotonic decrease in ΔG_H* with increasing p-band center highlights the role of s-p hybridization.

Conclusions:

• Graphene/h-BN lateral heterostructures are promising catalysts for the hydrogen evolution reaction.
• Tuning electronic properties via s-p hybridization is key to optimizing hydrogen adsorption.
• This approach offers a new strategy for efficient hydrogen production.