Highly dispersive and stable chelated Fe active sites on 2D graphitic carbon nitride nanosheets exhibit effective N₂ molecule capture capacity for improving visible-light photocatalytic N₂ fixation performance.

(a) Screening results of TM@GY for the NRR based on the free energy changes of the first and last hydrogenation steps (ΔG(*N₂ → *N₂H) and ΔG(*NH₂ → *NH₃)), respectively. (b) The free energies for H and N₂ adsorption on all the TM@GY.

B@2DInSe is a promising bifunctional catalyst that can separate CO ₂ and CH ₄ in response to different electric fields (EFs). Moreover, it can also predict the required EF directly based on functions plotted between E _ad [CO ₂ /CH ₄ ] and the EF.

W₃C₁₂X₁₂ (X = O, S, and Se) were screened as promising NRR electrocatalysts with an ultralow limiting potential.