Borophene-supported single transition metal atoms as potential oxygen evolution/reduction electrocatalysts: a density...

Area of Science:

• Materials Science
• Catalysis
• Computational Chemistry

Background:

• Two-dimensional (2D) single-atom catalysts (SACs) offer maximal atom utilization, high activity, and selectivity.
• Borophene, a 2D material, presents novel structural possibilities for catalyst anchoring.

Purpose of the Study:

• To theoretically investigate the stability and catalytic activity of transition metal (TM) single atoms on β12 and χ3 borophene for oxygen evolution reaction (OER) and oxygen reduction reaction (ORR).
• To correlate the catalytic performance with the electronic structure of the single-atom catalysts.

Main Methods:

• Density functional theory (DFT) calculations were employed.
• The study focused on early and VIII transition metals anchored on β12 and χ3 borophene structures.
• Stability, OER, and ORR activities were assessed.

Main Results:

• Early and VIII-TM anchored β12 and χ3 borophenes demonstrated structural and thermodynamic stability.
• Nickel supported on β12 and χ3 borophene (β12-Ni and χ3-Ni) exhibited low overpotentials for OER (0.38 and 0.35 V) and ORR (0.34 and 0.39 V).
• Catalytic activity correlated with the d-band center of the transition metal, with β12-Ni and χ3-Ni showing moderate d-band centers.

Conclusions:

• Nickel-based single-atom catalysts on β12 and χ3 borophene are stable and highly active for both OER and ORR.
• These borophene-supported SACs show comparable performance to platinum group metals, indicating their potential as bifunctional catalysts.