Whether Corrugated or Planar Vacancy Graphene-like Carbon Nitride (g‑C 3 N 4 ) Is MoreEffective for Nitrogen Reduction Reaction?

Different conformations including planar, corrugated, as well as the deficient structure of the 2D materials play a relevant role for determining their catalytic reaction performances. Here, we systematically investigated the stabilities, electronic properties and nitrogen activities capacity of various vacancies modified g-C3N4 considering two different conformations (planar and corrugated) to explore the nitrogen vacancy and conformations effects on the photocatalytic performance of g-C3N4 by means of density functional theory (DFT) computations. Our results found that not only can the nitrogen vacancy(NV) promote separation efficiency of the photoinduced carriers in g-C3N4 but also the distortion conformation can activate more n→π* transitions of NV g-C3N4 resulting in a red sift of optical absorption spectra. More importantly, our results reveal that the corrugation configuration structure, compared with planar conformation, is much more favorable to photocatalytic nitrogen fixation reaction from the ...