1 T-MoSe₂ monolayer supported single Pd atom as a highly-efficient bifunctional catalyst for ORR/OER

Area of Science:

• Materials Science
• Catalysis
• Computational Chemistry

Background:

• Efficient catalysts for oxygen reduction reaction (ORR) and oxygen evolution reaction (OER) are critical for energy devices.
• Molybdenum diselenide (MoSe2) nanosheets are emerging materials for catalytic applications.

Purpose of the Study:

• To evaluate single metal-based catalysts supported by MoSe2 nanosheets for ORR and OER.
• To identify promising catalysts for enhanced performance in energy-related devices.

Main Methods:

• Comprehensive first-principles computations were employed.
• The stability and catalytic activity of various single metal atoms on 1T-MoSe2 and 2H-MoSe2 phases were investigated.

Main Results:

• Metal atoms exhibit greater stability on the 1T-MoSe2 phase compared to the 2H-MoSe2 phase.
• Nickel (Ni) and Palladium (Pd) catalysts on 1T-MoSe2 show high oxygen evolution reaction (OER) activity with low overpotentials (0.47 and 0.49 V, respectively).
• Palladium (Pd) on 1T-MoSe2 demonstrates excellent oxygen reduction reaction (ORR) performance with an ultra-low overpotential (0.32 V), indicating superior bifunctional ORR/OER activity.

Conclusions:

• MoSe2-based single atom catalysts offer a promising pathway for designing efficient catalysts for fuel cells.
• These findings expand the application scope of MoSe2 nanosheets in advanced catalysis.