▎ 摘　　要

Different conformations, including planar, corrugated, as well as the deficient structure of the two-dimensional materials, play a relevant role in determining their catalytic reaction performances. Here, we systematically investigated the stabilities, electronic properties, and nitrogen activities capacity of various vacancy-modified g-C3N4 considering two different conformations (planar and corrugated) to explore the effects of nitrogen vacancy (NV) and conformations on the photocatalytic performance of g-C3N4 by means of density functional theory 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 ->pi* transitions of NV g-C3N4, resulting in a red shift of optical absorption spectra. More importantly, our results reveal that the corrugation configuration structure, compared to planar conformation, is much more favorable to photocatalyticnitrogen fixation reaction from the aspects of nitrogen absorption capacity and free-energy change, in which corrugation model with N-2C vacancy has the smallest onset potential (1.32 V) for the most difficult step through the alternating pathway.