Topological nodal lines-driven intrinsic oxygen evolution activity in monolayer YTe

Area of Science:

• Materials Science
• Catalysis
• Condensed Matter Physics

Background:

• Developing cost-effective electrocatalysts for the oxygen evolution reaction (OER) is essential for sustainable hydrogen production.
• Current catalysts often rely on expensive noble metals or lack long-term stability.

Purpose of the Study:

• To predict and identify novel, low-cost, high-performance electrocatalysts for OER using theoretical calculations.
• To explore the relationship between topological electronic structure and catalytic activity.

Main Methods:

• First-principles calculations were employed to investigate the catalytic properties of YTe.
• The electronic structure, specifically nodal-lines (NLs), and their proximity to the Fermi level were analyzed.
• The impact of symmetry breaking on catalytic performance was studied.

Main Results:

• Monolayer YTe, a 2D topological nodal-line semimetal, was predicted as an excellent OER catalyst with a low intrinsic overpotential (η=0.37 V).
• Catalytic activity was found to be strongly correlated with the topological electronic structure (NLs) rather than the d-band center.
• Symmetry breaking was shown to significantly degrade the OER activity of YTe and related MX compounds.

Conclusions:

• YTe is a promising topological catalyst for OER, offering high performance and low cost.
• The study establishes a theoretical framework linking topological electronic properties to catalytic activity, guiding the design of next-generation topological catalysts.