Optimized Pd Coordination Sites within Different Carbon Nitride Scaffolds with 6N, 9N, and 15N Pocke (IMAGE)
Caption
Optimized Pd coordination sites within different carbon nitride scaffolds with 6N, 9N, and 15N pockets. Values in parentheses beneath each image indicate the corresponding formation energies (left), calculated versus an isolated Pd atom or PdCl2 coordination and the relaxed scaffold (the chlorinated system contains Mg as counter cation between planes), and the calculated Pd 3d XPS assignments (right), respectively. Coordinated PdCl2 within GCN was calculated for reference purposes despite the absence of Cl in GCN. Color codes: gray, C; blue, N; white, H; green, Pd; orange, Cl.
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