Single-Atom Anchored g-C₃N₄ Monolayer as Efficient Catalysts for Nitrogen Reduction Reaction.

ABSTRACT: Electrochemical N₂ reduction reaction (NRR) is a promising approach for NH₃ production under mild conditions. Herein, the catalytic performance of 3d transition metal (TM) atoms anchored on s-triazine-based g-C₃N₄ (TM@g-C₃N₄) in NRR is systematically investigated by density functional theory (DFT) calculations. Among these TM@g-C₃N₄ systems, the V@g-C₃N₄, Cr@g-C₃N₄, Mn@g-C₃N₄, Fe@g-C₃N₄, and Co@g-C₃N₄ monolayers have lower ΔG(*NNH) values, especially the V@g-C₃N₄ monolayer has the lowest limiting potential of -0.60 V and the corresponding limiting-potential steps are *N2+H+

SUBMITTER: Chai H 

PROVIDER: S-EPMC10142710 | biostudies-literature | 2023 Apr

REPOSITORIES: biostudies-literature