The present application belongs to the technical field of electrocatalytic materials, and particularly relates to a method for screening high-selectivity iron-
nitrogen-carbon electrocatalysts for NO3RR based on a curved structure. The method aims to solve the technical problem of low selectivity of
ammonia, the target product, in the
nitrate reduction process of existing iron-
nitrogen-carbon electrocatalysts due to competing side reactions. The method comprises the following steps: firstly, constructing a planar iron-
nitrogen-carbon structure model and a series of tubular iron-nitrogen-carbon structure models with different curvatures; secondly, calculating the adsorption energies of nitrogen atoms and
oxygen atoms for the planar and tubular structure models, respectively, and selecting a target tubular iron-nitrogen-carbon structure model based on the
adsorption energy data; thirdly, calculating the reaction Gibbs
free energies of the
planar model and the target tubular model for reducing
nitrate to various nitrogen-containing products; and finally, drawing a
reaction path free
energy diagram at zero potential based on the reaction Gibbs
free energies, and analyzing the specific influence of the curved structure on the selectivity of the iron-nitrogen-carbon electrocatalytic
nitrate reduction reaction, thereby guiding subsequent
experimental research.