A vanadium atom sandwiched by boron nitride and graphene sheets for electrochemical reduction of nitric oxide: insights from first-principles calculations

Abstract

The electrochemical conversion of toxic nitric oxide (NO) into useful chemicals presents an auspicious approach for addressing environmental pollution. Designing effective and active catalysts for NO reduction is crucial and has significant potential for addressing environmental challenges. This study explores the effective role of a vanadium (V) atom situated between hexagonal BN and graphene nanosheets (BN/V/Gr) as an electrocatalyst for the NO electrochemical reduction, utilizing first-principles calculations. Our findings indicate that the BN/V/Gr electrocatalyst can greatly activate the NO molecule, promoting the production of ammonia (NH₃) and nitrogen (N₂) at low and high surface coverages, respectively. The catalyst shows remarkable catalytic activity for NO reduction, achieving a limiting potential of only 0.17 V for NH₃, and 0.53 V for N₂ formation. The enhanced catalytic activity of the proposed electrocatalyst can be attributed to the polarization field induced on the BN layer by the presence of the V atom. This polarization results in a significant accumulation of electron density on the adjacent B atom, effectively activating the adsorbed NO molecule. These insights provide valuable knowledge that could assist in the design of metal-free electrocatalysts, offering innovative solutions for removing toxic NO molecules from our atmosphere.