Transition metal-embedded Nb 2 S 2 C as a high-performance bifunctional electrocatalyst for the OER and ORR: insights from DFT simulations

Key Points

• The study aims to explore the effectiveness of transition metal-embedded Nb2S2C as a bifunctional electrocatalyst for oxygen evolution and reduction reactions.
• Utilized DFT (Density Functional Theory) simulations to analyze material properties.
• Engineered transition metals within Nb2S2C to optimize performance for bifunctional activity.
• Assessed overpotential metrics for OER and ORR reactions.
• Achieved ultralow overpotential for both oxygen evolution and reduction activities.
• Demonstrated significant enhancement in catalytic efficiency compared to traditional catalysts.