Figure 3.

a) DFT optimized incorporation of metal atoms in g‐C₃N₄ (M = red, C = white, N = blue), showing the four identified equilibrium positions (s, u, v, w) of metal atoms. b) Identified transition paths of metal atoms inside the surface and subsurface layers of g‐C₃N₄. c) Corresponding energy profiles for translocation of Pt and Pd atoms along these paths. d,e) Identified equilibrium positions of metal dimers d) above and e) below the surface layer of g‐C₃N₄. f) Energy profiles for the association of metal dimers and their decomposition into pairs of atoms located in neighboring s + s, s* + u, or u + v positions (s* denotes s‐sites occupied by hydrogenated, therefore, immobile metal atoms or dimers). Reproduced with permission.39 Copyright 2017, Wiley‐VCH.