Fig. 3: Density functional theory calculations.
From: Breaking through water-splitting bottlenecks over carbon nitride with fluorination
Water adsorption and activation were simulated on a the C site in pristine CN (denoted CN(C)) and b on the N site in F-CN (denoted F-CN(N)). c Free-energy profiles of OER on CN and F-CN at pH = 7 and U = 0 V vs. SHE (where * represents the intermediate state). CN(C) represents C reaction sites on the pristine CN; CN(N) represents N reaction sites on the pristine CN; F-CN (N) represents N reaction sites on F-CN (C reaction sites occupied entirely by F atoms). Charge density difference mappings between *OH intermediate and catalyst surface: d CN(C) and e F-CN(N). The blue and yellow isosurfaces stand for the negative and positive charges, respectively. The isosurface of charge density is set to 0.005 e Å−3. f PDOS of 2p states of surface C, N, and F in CN and F-CN. The dashed line stands for the Fermi level.
