Stabilizing Atomically Thin Pt (111) Metallene and Its Derivatives by Coupling with a Unique CP Nonmetallic Framework...

Area of Science:

• Materials Science
• Catalysis
• Nanotechnology
• Computational Chemistry

Background:

• Stabilizing single-atom-thick metallenes is a significant challenge in materials design, limiting their catalytic applications.
• Two-dimensional (2D) materials offer unique properties for catalysis, but achieving stable, single-atom layers remains difficult.

Purpose of the Study:

• To design and stabilize a novel 2D Janus nanomaterial for enhanced catalytic performance.
• To investigate the hydrogen evolution reaction (HER) activity of the designed material and its derivatives.

Main Methods:

• Employed first-principles structure search calculations to identify and design the novel 2D Janus nanomaterial.
• Investigated the structural, mechanical, thermal, and electronic properties of the Pt(111)@CP and related TM(111)@CP structures.
• Analyzed the catalytic mechanisms for the hydrogen evolution reaction (HER).

Main Results:

• Identified a novel 2D Janus Pt(111)@CP nanomaterial with a stabilized single atomic Pt layer.
• Demonstrated excellent dynamic, thermodynamic, mechanical, and thermal stability, along with metallic conductivity.
• Achieved high HER catalytic performance with high active site density, exceeding state-of-the-art Pt.
• Designed a series of TM(111)@CP monolayers (TM = Ru, Rh, Pd, Os, Ir) with comparable or superior HER activity and stability.

Conclusions:

• The Pt(111)@CP structure provides an innovative strategy for stabilizing metallenes.
• The developed 2D Janus metallene materials exhibit high HER catalytic activity and stability.
• These materials hold promise for advanced electrocatalysts in HER and other energy conversion applications.