Defective Mo₂C as a promising electrocatalyst for the nitrogen reduction reaction

Area of Science:

• Materials Science
• Electrochemistry
• Catalysis

Background:

• Electrocatalytic nitrogen reduction reaction (NRR) offers a sustainable alternative to the Haber-Bosch process for ammonia (NH₃) production.
• Developing efficient and cost-effective electrocatalysts for NRR remains a significant challenge.

Purpose of the Study:

• To propose and investigate V_C-Mo₂C with carbon vacancies as a novel electrocatalyst for NRR.
• To evaluate the catalytic performance and mechanism of V_C-Mo₂C for ammonia synthesis using DFT calculations.

Main Methods:

• Density Functional Theory (DFT) calculations were employed to model and analyze the NRR on V_C-Mo₂C surfaces.
• The study focused on N₂ activation, reaction pathways, limiting potentials, and selectivity against the hydrogen evolution reaction (HER).

Main Results:

• V_C-Mo₂C effectively activates N₂ and facilitates its reduction to NH₃ via a dissociative-associative pathway with a low limiting potential of -0.43 V.
• Carbon vacancies in V_C-Mo₂C enhance catalytic activity, with synergistic effects between Mo atoms and the Mo₂C substrate.
• The proposed electrocatalyst demonstrates high selectivity for NRR, effectively suppressing the competing HER.

Conclusions:

• V_C-Mo₂C with carbon vacancies is a promising electrocatalyst for efficient and selective ammonia production.
• The findings offer a new strategy for designing advanced electrocatalysts for sustainable ammonia synthesis.
• This research contributes to the development of greener alternatives to conventional ammonia production methods.